18817 lines
877 KiB
Plaintext
18817 lines
877 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 22:51:01 2020
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Host name : nazare087.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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||
MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.200
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.10000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
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||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
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||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
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||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
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||
N _2 14.003074
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||
|
||
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
|
||
--------------------
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||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
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 1.1000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 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: 1.164190 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.164190
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 9.489449 0.000000 1.000000 0.000000
|
||
IC 9.489449 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 53256.94 MHz ( 1.776460 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 22.272727272727 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.58 seconds
|
||
Total CPU time used in HERMIT: 2.80 seconds
|
||
Total wall time used in HERMIT: 0.71 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
|
||
-15.693184 -1.339667 -0.490421
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.636431
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.636431
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.688804 -0.821373 -0.244149
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.380969
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.380969
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:51:01 2020
|
||
Host name : nazare087.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.23 seconds
|
||
WALL time used in FORMSUP is 0.24 seconds
|
||
@ 1 -108.674377592 2.82D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011346
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.954399125 5.45D-01 -2.80D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.000745
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.966099645 1.07D-01 -1.17D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.005861
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.967026511 2.34D-02 -9.27D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.005219
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.967079658 3.78D-03 -5.31D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.005421
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.967081343 3.95D-04 -1.69D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.005404
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.967081357 3.17D-05 -1.42D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.005407
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.967081357 4.64D-06 -9.09D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.005407
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.967081357 7.42D-07 -2.64D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.967081357205 7.42D-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 -15.70581638 -1.42327171 -0.62761804 0.27892558 0.39633585
|
||
0.76521578 1.09904157 1.25205518 1.66795189 2.50626363
|
||
2.77660081 2.96694954 3.04680635 3.39012992 4.55106327
|
||
6.61245640 6.90031452 6.98483428 7.43896506 8.23198994
|
||
8.77336564 8.96963301 9.00612103
|
||
|
||
2 B3u -0.58696721 0.35746705 1.02268762 1.35394905 2.46348678
|
||
2.63215486 3.15267991 3.56060456 6.66196142 7.21513195
|
||
8.68755704 8.71676699 9.09672340 10.26115187 11.07491931
|
||
25.92499770
|
||
|
||
3 B2u -0.58696721 0.35746705 1.02268762 1.35394905 2.46348678
|
||
2.63215486 3.15267991 3.56060456 6.66196142 7.21513195
|
||
8.68755704 8.71676699 9.09672340 10.26115187 11.07491931
|
||
25.92499770
|
||
|
||
4 B1g 0.76521578 2.50626363 2.96694954 6.90031452 6.98483428
|
||
8.77336564 8.96963301 10.48278366
|
||
|
||
5 B1u -15.70335089 -0.80010555 0.28241652 0.56616671 0.80944340
|
||
1.11799889 1.23737683 1.54255281 2.65128461 3.10735932
|
||
3.21570828 3.38850629 3.60672926 4.64350878 5.84651616
|
||
6.81143638 7.28966806 8.51499398 8.72414800 9.05361827
|
||
9.21049646 10.02539014
|
||
|
||
6 B2g 0.12215024 0.50115591 1.35351725 1.67190675 2.91704686
|
||
2.99254532 3.38982489 4.78257492 7.79038026 8.00307506
|
||
8.76453075 8.88758471 9.74448719 11.90915125 17.32499963
|
||
26.49858672
|
||
|
||
7 B3g 0.12215024 0.50115591 1.35351725 1.67190675 2.91704686
|
||
2.99254532 3.38982489 4.78257492 7.79038026 8.00307506
|
||
8.76453075 8.88758471 9.74448719 11.90915125 17.32499963
|
||
26.49858672
|
||
|
||
8 Au 1.11799889 3.10735932 3.60672926 7.28966806 8.72414800
|
||
9.21049646 10.02539014 11.65824360
|
||
|
||
E(LUMO) : 0.12215024 au (symmetry 7)
|
||
- E(HOMO) : -0.58696721 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.70911746 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.611 0.330
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.967081357205
|
||
@ Nuclear repulsion: 22.272727272727
|
||
@ Electronic energy: -131.239808629933
|
||
|
||
@ Final gradient norm: 0.000000742082
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:51:02 2020
|
||
Host name : nazare087.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7090 -0.0100 0.0022 0.0878 -0.0030 -0.0000 0.1761
|
||
2 N :s 0.0081 0.6427 0.2366 0.0857 0.0081 -0.0000 1.0754
|
||
3 N :s 0.0007 0.0089 -0.0267 -0.8014 0.2160 -0.0000 -1.9249
|
||
4 N :s -0.0053 -0.0731 0.0500 -0.1953 0.1343 0.0000 1.2287
|
||
5 N :s -0.0033 -0.1159 0.1970 3.1781 -0.3044 -0.0000 3.4981
|
||
6 N :pz -0.0092 -0.3133 0.6959 -0.1484 -0.1768 -0.0000 -0.0564
|
||
7 N :pz 0.0050 0.0030 -0.0062 0.1594 0.6295 0.0000 -0.4034
|
||
8 N :pz 0.0046 0.0796 -0.0713 -0.7214 -2.9919 -0.0000 2.1537
|
||
9 N :pz 0.0022 0.0636 -0.0646 0.1106 1.8164 0.0000 -1.1237
|
||
10 N :dxx -0.0006 -0.0002 0.0016 -0.0307 0.0047 0.0786 -0.0739
|
||
11 N :dyy -0.0006 -0.0002 0.0016 -0.0307 0.0047 -0.0786 -0.0739
|
||
12 N :dzz -0.0009 0.0041 -0.0021 -0.0240 -0.0031 -0.0000 -0.0074
|
||
13 N :dxx 0.0006 -0.0069 0.0024 -0.0447 -0.0124 -0.3471 -0.0698
|
||
14 N :dyy 0.0006 -0.0069 0.0024 -0.0447 -0.0124 0.3471 -0.0698
|
||
15 N :dzz 0.0030 0.0161 -0.0207 -0.0992 0.0961 0.0000 -0.3883
|
||
16 N :dxx 0.0002 -0.0004 -0.0107 -0.5879 0.1635 0.3324 -1.3061
|
||
17 N :dyy 0.0002 -0.0004 -0.0107 -0.5879 0.1635 -0.3324 -1.3061
|
||
18 N :dzz 0.0004 0.0099 -0.0189 -0.5914 0.0002 0.0000 -0.6451
|
||
19 N :fxxz -0.0002 -0.0003 0.0001 0.0061 0.0176 -0.0020 -0.0066
|
||
20 N :fyyz -0.0002 -0.0003 0.0001 0.0061 0.0176 0.0020 -0.0066
|
||
21 N :fzzz -0.0002 -0.0019 0.0013 0.0056 0.0155 0.0000 -0.0041
|
||
22 N :fxxz -0.0001 -0.0019 0.0007 0.0746 0.3081 0.0013 -0.1886
|
||
23 N :fyyz -0.0001 -0.0019 0.0007 0.0746 0.3081 -0.0013 -0.1886
|
||
24 N :fzzz -0.0003 -0.0053 0.0030 0.0771 0.3416 -0.0000 -0.2713
|
||
25 N :g500 -0.0001 0.0004 -0.0001 -0.0096 0.0027 0.0330 -0.0252
|
||
26 N :g500 -0.0002 0.0008 -0.0003 -0.0193 0.0054 0.0000 -0.0504
|
||
27 N :g500 -0.0004 0.0000 0.0007 -0.0164 0.0042 0.0335 -0.0337
|
||
28 N :g500 -0.0001 0.0004 -0.0001 -0.0096 0.0027 -0.0330 -0.0252
|
||
29 N :g500 -0.0004 0.0000 0.0007 -0.0164 0.0042 -0.0335 -0.0337
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.1431 -0.0719 0.0000 0.2154 -0.0000 -0.3388
|
||
2 N :s 0.8446 -0.3310 0.0000 0.5358 -0.0000 -0.7720
|
||
3 N :s -0.8823 0.4316 -0.0000 -4.1240 0.0000 3.4995
|
||
4 N :s 1.8417 -3.0238 0.0000 5.3082 0.0000 -6.3366
|
||
5 N :s 1.3238 0.5900 0.0000 2.5832 -0.0000 -1.7721
|
||
6 N :pz 0.5076 0.3813 0.0000 -0.0145 -0.0000 0.2846
|
||
7 N :pz 1.0721 2.6829 -0.0000 -0.4990 0.0000 -0.5912
|
||
8 N :pz -5.1918 -10.6068 0.0000 3.3234 0.0000 3.2589
|
||
9 N :pz 1.3069 -0.0549 0.0000 -1.0003 0.0000 -0.7404
|
||
10 N :dxx -0.0229 -0.0157 -0.0991 -0.1247 0.1645 0.1096
|
||
11 N :dyy -0.0229 -0.0157 0.0991 -0.1247 -0.1645 0.1096
|
||
12 N :dzz -0.0839 0.1409 -0.0000 0.0183 -0.0000 0.1988
|
||
13 N :dxx -0.1365 0.2387 0.6477 0.0240 -1.1378 0.4665
|
||
14 N :dyy -0.1365 0.2387 -0.6477 0.0240 1.1378 0.4665
|
||
15 N :dzz 0.1789 -0.6979 -0.0000 -1.4063 0.0000 -0.4007
|
||
16 N :dxx -0.3158 -0.3097 -0.1869 -1.3418 0.2233 0.7613
|
||
17 N :dyy -0.3158 -0.3097 0.1869 -1.3418 -0.2233 0.7613
|
||
18 N :dzz -1.2390 1.4517 -0.0000 -0.3337 -0.0000 1.5402
|
||
19 N :fxxz 0.0310 0.0578 0.0255 -0.0160 0.0207 -0.0321
|
||
20 N :fyyz 0.0310 0.0578 -0.0255 -0.0160 -0.0207 -0.0321
|
||
21 N :fzzz 0.0198 0.0913 -0.0000 0.0161 -0.0000 -0.0059
|
||
22 N :fxxz 0.5069 1.2645 -0.2682 -0.3332 -0.1773 -0.3983
|
||
23 N :fyyz 0.5069 1.2645 0.2682 -0.3332 0.1773 -0.3983
|
||
24 N :fzzz 0.6241 1.1774 -0.0000 -0.5947 -0.0000 -0.6115
|
||
25 N :g500 -0.0053 -0.0127 -0.0472 -0.0536 0.0791 0.0278
|
||
26 N :g500 -0.0106 -0.0255 -0.0000 -0.1073 0.0000 0.0556
|
||
27 N :g500 -0.0257 0.0494 -0.0529 -0.0495 0.0697 0.0967
|
||
28 N :g500 -0.0053 -0.0127 0.0472 -0.0536 -0.0791 0.0278
|
||
29 N :g500 -0.0257 0.0494 0.0529 -0.0495 -0.0697 0.0967
|
||
30 N :g500 -0.0343 0.0714 -0.0000 0.0481 -0.0000 0.0881
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6310 -0.2893 0.0920 0.7559 0.0000 0.2946 -0.7127
|
||
2 N :px -0.0093 0.7685 -0.4109 2.2410 -0.0000 0.2125 2.0636
|
||
3 N :px -0.0198 -3.3563 1.8381 -9.2015 -0.0000 -0.6790 -9.1145
|
||
4 N :px -0.0185 1.1315 -0.2902 0.7749 -0.0000 -0.0281 0.8051
|
||
5 N :dxz -0.0062 0.0158 0.1555 0.0336 0.0000 -0.2783 -0.0158
|
||
6 N :dxz -0.0200 -0.0385 -0.6670 -0.1850 -0.0000 2.0219 0.2044
|
||
7 N :dxz -0.0295 0.0276 0.7927 0.0314 -0.0000 -0.6058 -0.0465
|
||
8 N :fxxx 0.0003 0.0212 -0.0087 0.0559 0.0151 -0.0029 0.0760
|
||
9 N :fxyy 0.0003 0.0212 -0.0087 0.0559 -0.0453 -0.0029 0.0760
|
||
10 N :fxzz 0.0024 0.0196 -0.0083 0.0572 0.0000 -0.0038 0.0816
|
||
11 N :fxxx -0.0001 0.3657 -0.1808 1.0444 -0.1389 0.0688 1.3440
|
||
12 N :fxyy -0.0001 0.3657 -0.1808 1.0444 0.4168 0.0688 1.3440
|
||
13 N :fxzz 0.0055 0.3606 -0.1820 1.0540 -0.0000 -0.0621 1.2334
|
||
14 N :g500 -0.0001 0.0062 0.0603 0.0191 0.0009 -0.1296 -0.0084
|
||
15 N :g500 -0.0001 0.0062 0.0603 0.0191 -0.0028 -0.1296 -0.0084
|
||
16 N :g500 -0.0011 0.0055 0.0654 0.0141 0.0000 -0.1460 -0.0101
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.1361 0.0000 -1.0535 -3.9311
|
||
2 N :px 0.3712 -0.0000 0.3172 0.4714
|
||
3 N :px -0.7428 0.0000 0.7551 5.2748
|
||
4 N :px -0.0514 -0.0000 0.2360 0.7787
|
||
5 N :dxz 0.1558 0.0000 -0.8333 0.5624
|
||
6 N :dxz -1.1923 -0.0000 3.4631 -2.1058
|
||
7 N :dxz 0.5729 0.0000 -0.3919 0.1830
|
||
8 N :fxxx -0.0075 0.0059 -0.0370 0.1613
|
||
9 N :fxyy -0.0075 -0.0176 -0.0370 0.1613
|
||
10 N :fxzz 0.0667 0.0000 0.2295 0.0149
|
||
11 N :fxxx 0.2618 -0.0187 -0.0351 -0.5350
|
||
12 N :fxyy 0.2618 0.0560 -0.0351 -0.5350
|
||
13 N :fxzz -0.4521 -0.0000 -0.1049 -0.4703
|
||
14 N :g500 0.0664 -0.1333 -0.2356 0.2065
|
||
15 N :g500 0.0664 0.4000 -0.2356 0.2065
|
||
16 N :g500 0.0558 0.0000 -0.4803 0.2183
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6310 -0.2893 0.0920 0.7559 0.0000 0.2946 -0.7127
|
||
2 N :py -0.0093 0.7685 -0.4109 2.2410 -0.0000 0.2125 2.0636
|
||
3 N :py -0.0198 -3.3563 1.8381 -9.2015 -0.0000 -0.6790 -9.1145
|
||
4 N :py -0.0185 1.1315 -0.2902 0.7749 -0.0000 -0.0281 0.8051
|
||
5 N :dyz -0.0062 0.0158 0.1555 0.0336 0.0000 -0.2783 -0.0158
|
||
6 N :dyz -0.0200 -0.0385 -0.6670 -0.1850 -0.0000 2.0219 0.2044
|
||
7 N :dyz -0.0295 0.0276 0.7927 0.0314 -0.0000 -0.6058 -0.0465
|
||
8 N :fxxy 0.0003 0.0212 -0.0087 0.0559 -0.0453 -0.0029 0.0760
|
||
9 N :fyyy 0.0003 0.0212 -0.0087 0.0559 0.0151 -0.0029 0.0760
|
||
10 N :fyzz 0.0024 0.0196 -0.0083 0.0572 0.0000 -0.0038 0.0816
|
||
11 N :fxxy -0.0001 0.3657 -0.1808 1.0444 0.4168 0.0688 1.3440
|
||
12 N :fyyy -0.0001 0.3657 -0.1808 1.0444 -0.1389 0.0688 1.3440
|
||
13 N :fyzz 0.0055 0.3606 -0.1820 1.0540 -0.0000 -0.0621 1.2334
|
||
14 N :g500 -0.0001 0.0062 0.0603 0.0191 -0.0028 -0.1296 -0.0084
|
||
15 N :g500 -0.0001 0.0062 0.0603 0.0191 0.0009 -0.1296 -0.0084
|
||
16 N :g500 -0.0011 0.0055 0.0654 0.0141 0.0000 -0.1460 -0.0101
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.1361 -0.0000 -1.0535 -3.9311
|
||
2 N :py 0.3712 -0.0000 0.3172 0.4714
|
||
3 N :py -0.7428 0.0000 0.7551 5.2748
|
||
4 N :py -0.0514 -0.0000 0.2360 0.7787
|
||
5 N :dyz 0.1558 0.0000 -0.8333 0.5624
|
||
6 N :dyz -1.1923 -0.0000 3.4631 -2.1058
|
||
7 N :dyz 0.5729 0.0000 -0.3919 0.1830
|
||
8 N :fxxy -0.0075 -0.0176 -0.0370 0.1613
|
||
9 N :fyyy -0.0075 0.0059 -0.0370 0.1613
|
||
10 N :fyzz 0.0667 0.0000 0.2295 0.0149
|
||
11 N :fxxy 0.2618 0.0560 -0.0351 -0.5350
|
||
12 N :fyyy 0.2618 -0.0187 -0.0351 -0.5350
|
||
13 N :fyzz -0.4521 -0.0000 -0.1049 -0.4703
|
||
14 N :g500 0.0664 0.4000 -0.2356 0.2065
|
||
15 N :g500 0.0664 -0.1333 -0.2356 0.2065
|
||
16 N :g500 0.0558 0.0000 -0.4803 0.2183
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1572 -0.1982 -0.3290 0.0457 0.0000 2.2773 1.1290
|
||
2 N :dxy -0.6942 1.2953 2.2756 -0.3763 -0.0000 -8.6769 -4.0840
|
||
3 N :dxy 0.6648 -0.3738 -0.4465 0.0743 0.0000 0.6514 0.3005
|
||
4 N :fxyz -0.0040 0.0509 -0.0413 -0.2157 -0.0000 -0.3805 0.7169
|
||
5 N :fxyz 0.0025 -0.5363 0.3546 0.1476 0.0000 0.1141 -0.3298
|
||
6 N :g500 0.0661 -0.0945 -0.1582 -0.0369 0.2010 0.8982 0.3807
|
||
7 N :g500 0.0661 -0.0945 -0.1582 -0.0369 -0.2010 0.8982 0.3807
|
||
8 N :g500 0.0671 -0.1058 -0.1394 0.4154 0.0000 0.8249 0.5408
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.1752
|
||
2 N :dxy 13.4288
|
||
3 N :dxy -0.6929
|
||
4 N :fxyz -0.0524
|
||
5 N :fxyz 0.0575
|
||
6 N :g500 -1.4990
|
||
7 N :g500 -1.4990
|
||
8 N :g500 -1.4788
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7089 -0.0025 0.0261 -0.1020 0.0027 -0.0000 -0.1423
|
||
2 N :s 0.0066 0.6440 -0.1450 -0.3428 -0.4394 -0.0000 -0.6751
|
||
3 N :s 0.0012 0.0063 0.0526 1.2368 -0.6636 0.0000 0.8363
|
||
4 N :s -0.0034 0.0323 -2.8370 2.3389 3.0782 -0.0000 8.1112
|
||
5 N :s -0.0044 0.0162 -6.2529 -20.5633 12.7516 -0.0000 -2.9563
|
||
6 N :pz -0.0084 0.3103 -0.0224 0.2195 0.5680 0.0000 -0.8148
|
||
7 N :pz 0.0052 0.0007 -0.4778 0.2083 0.5831 -0.0000 1.4714
|
||
8 N :pz 0.0016 -0.0549 4.0481 -0.5351 -5.4054 0.0000 -11.4542
|
||
9 N :pz 0.0023 -0.0235 3.7497 5.7311 -4.8051 0.0000 -0.7286
|
||
10 N :dxx -0.0005 0.0021 -0.0054 0.0370 -0.0181 0.0799 0.0399
|
||
11 N :dyy -0.0005 0.0021 -0.0054 0.0370 -0.0181 -0.0799 0.0399
|
||
12 N :dzz -0.0008 0.0014 -0.0221 0.0349 0.0233 -0.0000 0.0737
|
||
13 N :dxx 0.0007 -0.0002 -0.0035 0.0769 -0.0469 -0.3626 0.0661
|
||
14 N :dyy 0.0007 -0.0002 -0.0035 0.0769 -0.0469 0.3626 0.0661
|
||
15 N :dzz 0.0026 -0.0065 0.0019 0.1141 -0.0241 0.0000 0.1030
|
||
16 N :dxx 0.0005 0.0061 -0.0171 1.3646 -0.6230 0.5480 1.0729
|
||
17 N :dyy 0.0005 0.0061 -0.0171 1.3646 -0.6230 -0.5480 1.0729
|
||
18 N :dzz 0.0007 0.0048 -1.0625 1.1674 1.1260 -0.0000 3.4565
|
||
19 N :fxxz -0.0002 0.0004 -0.0084 0.0049 0.0103 0.0038 0.0300
|
||
20 N :fyyz -0.0002 0.0004 -0.0084 0.0049 0.0103 -0.0038 0.0300
|
||
22 N :fxxz 0.0001 0.0037 -0.2375 0.0673 0.3069 -0.0210 0.6946
|
||
23 N :fyyz 0.0001 0.0037 -0.2375 0.0673 0.3069 0.0210 0.6946
|
||
24 N :fzzz 0.0001 0.0031 -0.1143 0.0845 0.1206 -0.0000 0.4029
|
||
25 N :g500 -0.0001 0.0003 0.0013 0.0132 -0.0087 0.0320 0.0073
|
||
26 N :g500 -0.0002 0.0007 0.0025 0.0264 -0.0175 -0.0000 0.0146
|
||
27 N :g500 -0.0004 0.0009 -0.0074 0.0212 0.0005 0.0359 0.0334
|
||
28 N :g500 -0.0001 0.0003 0.0013 0.0132 -0.0087 -0.0320 0.0073
|
||
29 N :g500 -0.0004 0.0009 -0.0074 0.0212 0.0005 -0.0359 0.0334
|
||
30 N :g500 -0.0003 0.0006 -0.0212 0.0108 0.0247 -0.0000 0.0609
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1903 -0.0800 0.0000 0.3866 -0.0900
|
||
2 N :s 1.2600 -0.3001 0.0000 0.8472 -0.2863
|
||
3 N :s -2.9342 -1.1195 0.0000 -6.9539 0.7286
|
||
4 N :s 5.9644 18.6085 -0.0000 10.6014 -4.2084
|
||
5 N :s 21.7944 7.8355 -0.0000 15.7047 2.4495
|
||
6 N :pz -0.4000 0.8242 -0.0000 0.0246 -0.0573
|
||
7 N :pz 0.4838 4.4661 -0.0000 -0.8034 -2.5197
|
||
8 N :pz -6.7526 -31.1173 0.0000 0.3527 10.0180
|
||
9 N :pz -6.0181 -3.7989 0.0000 -3.4622 -0.5919
|
||
10 N :dxx -0.0727 0.0077 -0.1363 -0.1739 0.0163
|
||
11 N :dyy -0.0727 0.0077 0.1363 -0.1739 0.0163
|
||
12 N :dzz -0.0322 0.1010 -0.0000 -0.1629 0.0625
|
||
13 N :dxx -0.1929 -0.0741 1.0500 -0.4888 0.1722
|
||
14 N :dyy -0.1929 -0.0741 -1.0500 -0.4888 0.1722
|
||
15 N :dzz -0.2343 0.0290 0.0000 -0.6267 -0.1585
|
||
16 N :dxx -2.2996 0.0900 -0.4723 -2.7674 -0.5317
|
||
17 N :dyy -2.2996 0.0900 0.4723 -2.7674 -0.5317
|
||
18 N :dzz 0.2632 5.1805 0.0000 -1.6629 -0.9415
|
||
19 N :fxxz 0.0072 0.0873 -0.0180 -0.0164 -0.0725
|
||
20 N :fyyz 0.0072 0.0873 0.0180 -0.0164 -0.0725
|
||
22 N :fxxz 0.3000 2.0420 0.2158 -0.2384 -0.5035
|
||
23 N :fyyz 0.3000 2.0420 -0.2158 -0.2384 -0.5035
|
||
24 N :fzzz 0.0690 1.2364 -0.0000 -0.3636 -1.0980
|
||
25 N :g500 -0.0311 -0.0142 -0.0624 -0.0657 0.0001
|
||
26 N :g500 -0.0622 -0.0285 0.0000 -0.1314 0.0003
|
||
27 N :g500 -0.0334 0.0300 -0.0798 -0.1075 0.0298
|
||
28 N :g500 -0.0311 -0.0142 0.0624 -0.0657 0.0001
|
||
29 N :g500 -0.0334 0.0300 0.0798 -0.1075 0.0298
|
||
30 N :g500 0.0116 0.1326 0.0000 -0.0542 0.0197
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6266 0.4865 0.5566 0.5138 0.0000 0.3888 0.6016
|
||
2 N :px 0.1207 -0.9001 0.6512 3.4337 -0.0000 -0.7017 -3.1942
|
||
3 N :px -0.5239 3.8005 -1.8263 -14.7518 -0.0000 1.4409 14.6859
|
||
4 N :px 0.6218 -2.3264 1.7134 0.6557 0.0000 -1.3902 -0.6861
|
||
5 N :dxz 0.0008 0.0198 -0.0987 0.0618 0.0000 0.1263 -0.0628
|
||
6 N :dxz 0.0246 -0.0824 0.4195 -0.3064 -0.0000 -0.9581 0.4664
|
||
7 N :dxz -0.0173 0.2673 -2.3226 2.1832 0.0000 2.4233 -1.9660
|
||
8 N :fxxx 0.0039 -0.0230 0.0213 0.0730 0.0163 -0.0366 -0.0885
|
||
9 N :fxyy 0.0039 -0.0230 0.0213 0.0730 -0.0490 -0.0366 -0.0885
|
||
10 N :fxzz 0.0021 -0.0201 0.0045 0.0766 0.0000 -0.0055 -0.1099
|
||
11 N :fxxx 0.0597 -0.4025 0.2912 1.5080 -0.1693 -0.3776 -1.8404
|
||
12 N :fxyy 0.0597 -0.4025 0.2912 1.5080 0.5080 -0.3776 -1.8404
|
||
13 N :fxzz 0.0650 -0.4581 0.6135 1.2783 0.0000 -1.3627 -1.1164
|
||
14 N :g500 -0.0011 0.0086 -0.0387 0.0202 -0.0011 0.0675 -0.0280
|
||
15 N :g500 -0.0011 0.0086 -0.0387 0.0202 0.0032 0.0675 -0.0280
|
||
16 N :g500 -0.0016 0.0115 -0.0718 0.0598 0.0000 0.1517 -0.0819
|
||
|
||
Orbital 8 9 10
|
||
1 N :px 0.0048 1.7364 0.0000
|
||
2 N :px 0.0597 -0.2976 0.0000
|
||
3 N :px -2.1221 -0.4876 -0.0000
|
||
4 N :px -0.5273 0.2022 0.0000
|
||
5 N :dxz 0.2122 -0.6646 0.0000
|
||
6 N :dxz 0.2660 2.2910 -0.0000
|
||
7 N :dxz 1.8691 -1.5938 0.0000
|
||
8 N :fxxx -0.0135 -0.0075 0.0158
|
||
9 N :fxyy -0.0135 -0.0075 -0.0473
|
||
10 N :fxzz 0.0463 -0.1301 0.0000
|
||
11 N :fxxx 0.1288 0.0740 0.0204
|
||
12 N :fxyy 0.1288 0.0740 -0.0612
|
||
13 N :fxzz -1.1567 0.9682 0.0000
|
||
14 N :g500 0.1224 -0.1434 -0.1610
|
||
15 N :g500 0.1224 -0.1434 0.4830
|
||
16 N :g500 0.1516 -0.6232 0.0000
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6266 0.4865 0.5566 0.5138 0.0000 0.3888 0.6016
|
||
2 N :py 0.1207 -0.9001 0.6512 3.4337 0.0000 -0.7017 -3.1942
|
||
3 N :py -0.5239 3.8005 -1.8263 -14.7518 -0.0000 1.4409 14.6859
|
||
4 N :py 0.6218 -2.3264 1.7134 0.6557 0.0000 -1.3902 -0.6861
|
||
5 N :dyz 0.0008 0.0198 -0.0987 0.0618 0.0000 0.1263 -0.0628
|
||
6 N :dyz 0.0246 -0.0824 0.4195 -0.3064 -0.0000 -0.9581 0.4664
|
||
7 N :dyz -0.0173 0.2673 -2.3226 2.1832 0.0000 2.4233 -1.9660
|
||
8 N :fxxy 0.0039 -0.0230 0.0213 0.0730 -0.0490 -0.0366 -0.0885
|
||
9 N :fyyy 0.0039 -0.0230 0.0213 0.0730 0.0163 -0.0366 -0.0885
|
||
10 N :fyzz 0.0021 -0.0201 0.0045 0.0766 0.0000 -0.0055 -0.1099
|
||
11 N :fxxy 0.0597 -0.4025 0.2912 1.5080 0.5080 -0.3776 -1.8404
|
||
12 N :fyyy 0.0597 -0.4025 0.2912 1.5080 -0.1693 -0.3776 -1.8404
|
||
13 N :fyzz 0.0650 -0.4581 0.6135 1.2783 0.0000 -1.3627 -1.1164
|
||
14 N :g500 -0.0011 0.0086 -0.0387 0.0202 0.0032 0.0675 -0.0280
|
||
15 N :g500 -0.0011 0.0086 -0.0387 0.0202 -0.0011 0.0675 -0.0280
|
||
16 N :g500 -0.0016 0.0115 -0.0718 0.0598 0.0000 0.1517 -0.0819
|
||
|
||
Orbital 8 9 10
|
||
1 N :py 0.0048 1.7364 0.0000
|
||
2 N :py 0.0597 -0.2976 -0.0000
|
||
3 N :py -2.1221 -0.4876 -0.0000
|
||
4 N :py -0.5273 0.2022 -0.0000
|
||
5 N :dyz 0.2122 -0.6646 0.0000
|
||
6 N :dyz 0.2660 2.2910 -0.0000
|
||
7 N :dyz 1.8691 -1.5938 0.0000
|
||
8 N :fxxy -0.0135 -0.0075 -0.0473
|
||
9 N :fyyy -0.0135 -0.0075 0.0158
|
||
10 N :fyzz 0.0463 -0.1301 0.0000
|
||
11 N :fxxy 0.1288 0.0740 -0.0612
|
||
12 N :fyyy 0.1288 0.0740 0.0204
|
||
13 N :fyzz -1.1567 0.9682 -0.0000
|
||
14 N :g500 0.1224 -0.1434 0.4830
|
||
15 N :g500 0.1224 -0.1434 -0.1610
|
||
16 N :g500 0.1516 -0.6232 0.0000
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1597 -0.2726 0.0563 0.0000 1.2453 -0.5104 0.5480
|
||
2 N :dxy -0.7253 2.1000 -0.6146 -0.0000 -4.1758 1.0684 0.3326
|
||
3 N :dxy 1.0961 -0.9447 -0.3539 0.0000 0.7545 0.0335 0.0172
|
||
4 N :fxyz 0.0077 -0.0360 -0.0918 -0.0000 0.2711 0.8008 0.2024
|
||
5 N :fxyz -0.0420 0.4315 1.1829 0.0000 -0.6688 -0.5594 0.3727
|
||
6 N :g500 0.0641 -0.1248 0.0243 0.2074 0.3462 -0.0761 -0.0514
|
||
7 N :g500 0.0641 -0.1248 0.0243 -0.2074 0.3462 -0.0761 -0.0514
|
||
8 N :g500 0.0718 -0.1596 0.0165 0.0000 0.9198 -0.1185 -0.5613
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.4908
|
||
2 N :dxy 18.1493
|
||
3 N :dxy -1.2122
|
||
4 N :fxyz 0.0326
|
||
5 N :fxyz -0.3482
|
||
6 N :g500 -1.9623
|
||
7 N :g500 -1.9623
|
||
8 N :g500 -1.7420
|
||
|
||
Total CPU time used in SIRIUS : 0.63 seconds
|
||
Total wall time used in SIRIUS : 0.34 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:51:02 2020
|
||
Host name : nazare087.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.4606567858267852
|
||
Iter. 1: Coupled cluster CC2 energy : -109.4601764560754873
|
||
Iter. 2: Coupled cluster CC2 energy : -109.4690141370967780
|
||
Iter. 3: Coupled cluster CC2 energy : -109.4707198701181738
|
||
Iter. 4: Coupled cluster CC2 energy : -109.4706195806105029
|
||
Iter. 5: Coupled cluster CC2 energy : -109.4706161370262123
|
||
Iter. 6: Coupled cluster CC2 energy : -109.4706197745261278
|
||
Iter. 7: Coupled cluster CC2 energy : -109.4706197963302117
|
||
Iter. 8: Coupled cluster CC2 energy : -109.4706197226352771
|
||
Iter. 9: Coupled cluster CC2 energy : -109.4706196814665589
|
||
Iter. 10: Coupled cluster CC2 energy : -109.4706196864854775
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.470619686485
|
||
Final 2-norm of the CC vector function: 3.04825167D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9670813572
|
||
|
||
Total MP2 energy: -109.4606567858
|
||
|
||
Total CC2 energy: -109.4706196865
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5729122286 15.5897347713
|
||
2 0.6761233817 18.3982531137
|
||
3 0.6830939553 18.5879320692
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.897707457875484
|
||
@@ 1 2 -108.794496304750695
|
||
@@ 1 3 -108.787525731183763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1231 %
|
||
|
||
Double Excitation Contribution : 5.8769 %
|
||
|
||
||T1||/||T2|| : 4.0020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.956101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.105580 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.105580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.194034
|
||
|
||
Printed all double excitations greater than 0.048485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5507 %
|
||
|
||
Double Excitation Contribution : 4.4493 %
|
||
|
||
||T1||/||T2|| : 4.6342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.787928 |
|
||
| 2 2 | 1 1 | 82 | | -0.378103 |
|
||
| 3 3 | 1 1 | 97 | | -0.378103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.047803 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.079185 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.079185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.195500
|
||
|
||
Printed all double excitations greater than 0.042187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9397 %
|
||
|
||
Double Excitation Contribution : 3.0603 %
|
||
|
||
||T1||/||T2|| : 5.6282
|
||
|
||
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 | 82 | | -0.692794 |
|
||
| 3 3 | 1 1 | 97 | | 0.692794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.040910 |
|
||
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.040910 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.050447 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.050447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.196916
|
||
|
||
Printed all double excitations greater than 0.034988
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5390020872 14.6669928836
|
||
2 0.6597624374 17.9530491725
|
||
3 0.6678379123 18.1727940218
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.931617599327950
|
||
@@ 1 2 -108.810857249045242
|
||
@@ 1 3 -108.802781774175713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6459 % / 1.1887 %
|
||
|
||
||T1||/||T2|| : 7.3150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.967348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.037172 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.037172 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.049699 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.049699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.198157
|
||
|
||
|
||
Printed all double excitations greater than 0.027089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8576 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4418 % / 0.7006 %
|
||
|
||
||T1||/||T2|| : 9.3025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.504251 |
|
||
| 2 2 | 1 1 | 82 | | 0.533711 |
|
||
| 3 3 | 1 1 | 97 | | 0.533711 |
|
||
| 5 5 | 1 2 | 140 | | 0.354911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.021891 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.021528 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.021528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198854
|
||
|
||
|
||
Printed all double excitations greater than 0.021376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4830 % / 0.9544 %
|
||
|
||
||T1||/||T2|| : 8.2807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.778428 |
|
||
| 2 2 | 1 1 | 82 | | -0.406750 |
|
||
| 3 3 | 1 1 | 97 | | -0.406750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 2 2 1 | 97 47 | (+) 18731 | -0.030149 |
|
||
| 7 1 5 3 | 1 2 2 1 | 97 55 | (+) 25067 | -0.030149 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.037636 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.037636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198557
|
||
|
||
|
||
Printed all double excitations greater than 0.023978
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4995995408 13.5947950553
|
||
2 0.6144742880 16.7206959393
|
||
3 0.6329600755 17.2237198053
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.971020145705552
|
||
@@ 2 2 -108.856145398435558
|
||
@@ 2 3 -108.837659610936271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4408 %
|
||
|
||
Double Excitation Contribution : 8.5592 %
|
||
|
||
||T1||/||T2|| : 3.2685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.935292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.064804 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.161668 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.129488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.191249
|
||
|
||
Printed all double excitations greater than 0.058512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6775 %
|
||
|
||
Double Excitation Contribution : 3.3225 %
|
||
|
||
||T1||/||T2|| : 5.3943
|
||
|
||
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 | 46 | | 0.950598 |
|
||
| 2 1 | 1 3 | 31 | | 0.212712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.068261 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.049721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196649
|
||
|
||
Printed all double excitations greater than 0.036455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4815 %
|
||
|
||
Double Excitation Contribution : 5.5185 %
|
||
|
||
||T1||/||T2|| : 4.1377
|
||
|
||
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 | 46 | | 0.226016 |
|
||
| 2 1 | 1 3 | 31 | | -0.937827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.055620 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.097618 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.096518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.194403
|
||
|
||
Printed all double excitations greater than 0.046983
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4096888427 11.1482005061
|
||
2 0.5938001769 16.1581247572
|
||
3 0.6311038701 17.1732098850
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.060930843752530
|
||
@@ 2 2 -108.876819509600608
|
||
@@ 2 3 -108.839515816412018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4622 % / 1.3294 %
|
||
|
||
||T1||/||T2|| : 7.4039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.963365 |
|
||
| 6 5 | 2 2 | 98 | | 0.208030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.042734 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.042533 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.057507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3664 % / 0.7353 %
|
||
|
||
||T1||/||T2|| : 9.4746
|
||
|
||
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 | 46 | | 0.896309 |
|
||
| 2 1 | 1 3 | 31 | | 0.386612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022785 |
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.024960 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.021756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198895
|
||
|
||
|
||
Printed all double excitations greater than 0.020992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5645 % / 1.3400 %
|
||
|
||
||T1||/||T2|| : 7.1769
|
||
|
||
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 | 46 | | 0.383486 |
|
||
| 2 1 | 1 3 | 31 | | -0.904344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.030877 |
|
||
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | 0.034914 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.045330 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.046344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198086
|
||
|
||
|
||
Printed all double excitations greater than 0.027601
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4995995408 13.5947950553
|
||
2 0.6144742880 16.7206959393
|
||
3 0.6329600755 17.2237198053
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.971020145705566
|
||
@@ 3 2 -108.856145398435572
|
||
@@ 3 3 -108.837659610936271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4408 %
|
||
|
||
Double Excitation Contribution : 8.5592 %
|
||
|
||
||T1||/||T2|| : 3.2685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.935292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.129488 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.161668 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.064804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.191249
|
||
|
||
Printed all double excitations greater than 0.058512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6775 %
|
||
|
||
Double Excitation Contribution : 3.3225 %
|
||
|
||
||T1||/||T2|| : 5.3943
|
||
|
||
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 | 54 | | 0.950598 |
|
||
| 3 1 | 1 3 | 31 | | 0.212712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.049721 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.068261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196649
|
||
|
||
Printed all double excitations greater than 0.036455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4815 %
|
||
|
||
Double Excitation Contribution : 5.5185 %
|
||
|
||
||T1||/||T2|| : 4.1377
|
||
|
||
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 | 54 | | 0.226016 |
|
||
| 3 1 | 1 3 | 31 | | -0.937827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.055620 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.096518 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.097618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.194403
|
||
|
||
Printed all double excitations greater than 0.046983
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4096888427 11.1482005061
|
||
2 0.5938001769 16.1581247572
|
||
3 0.6311038701 17.1732098850
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.060930843752544
|
||
@@ 3 2 -108.876819509600622
|
||
@@ 3 3 -108.839515816412018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4622 % / 1.3294 %
|
||
|
||
||T1||/||T2|| : 7.4039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.963365 |
|
||
| 7 5 | 2 2 | 98 | | 0.208030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.057507 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.042734 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.042533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3664 % / 0.7353 %
|
||
|
||
||T1||/||T2|| : 9.4746
|
||
|
||
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 | 54 | | 0.896309 |
|
||
| 3 1 | 1 3 | 31 | | 0.386612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022785 |
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.024960 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.021756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198895
|
||
|
||
|
||
Printed all double excitations greater than 0.020992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5645 % / 1.3400 %
|
||
|
||
||T1||/||T2|| : 7.1769
|
||
|
||
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 | 54 | | 0.383486 |
|
||
| 3 1 | 1 3 | 31 | | -0.904344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.030877 |
|
||
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | 0.034914 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.046344 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.045330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198086
|
||
|
||
|
||
Printed all double excitations greater than 0.027601
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6830942867 18.5879410861
|
||
2 0.6883325789 18.7304822700
|
||
3 0.9652646509 26.2661872811
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.787525399819913
|
||
@@ 4 2 -108.782287107538252
|
||
@@ 4 3 -108.505355035542792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4489 %
|
||
|
||
Double Excitation Contribution : 3.5511 %
|
||
|
||
||T1||/||T2|| : 5.2116
|
||
|
||
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 | 40 | | 0.691037 |
|
||
| 3 2 | 1 1 | 25 | | 0.691037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.041489 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040127 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040127 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.041489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.196417
|
||
|
||
Printed all double excitations greater than 0.037689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6916 %
|
||
|
||
Double Excitation Contribution : 3.3084 %
|
||
|
||
||T1||/||T2|| : 5.4061
|
||
|
||
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 | 40 | | -0.691955 |
|
||
| 3 2 | 1 1 | 25 | | 0.691955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.037085 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.037085 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.037085 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.037085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.196664
|
||
|
||
Printed all double excitations greater than 0.036378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5504 %
|
||
|
||
Double Excitation Contribution : 5.4496 %
|
||
|
||
||T1||/||T2|| : 4.1653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.971358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.058074 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.094633 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.094633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.194474
|
||
|
||
Printed all double excitations greater than 0.046689
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6765566507 18.4100429615
|
||
2 0.6887378051 18.7415090336
|
||
3 0.9606637061 26.1409892025
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.794063035802480
|
||
@@ 4 2 -108.781881881420176
|
||
@@ 4 3 -108.509955980411789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2284 % / 0.7442 %
|
||
|
||
||T1||/||T2|| : 10.0900
|
||
|
||
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 | 40 | | 0.699463 |
|
||
| 3 2 | 1 1 | 25 | | 0.699463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | -0.003950 |
|
||
| 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.004025 |
|
||
| 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | 0.003950 |
|
||
| 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.004025 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006148 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004881 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006762 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.004069 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004684 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010549 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.004458 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008244 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004881 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006762 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.004069 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006148 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004714 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.008279 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.009453 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.008279 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004714 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006230 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.010465 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004684 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010549 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008244 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.004458 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006230 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010465 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.007847 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.011640 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009251 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010045 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007018 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.008186 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.008142 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.011205 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.007377 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004518 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.004077 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016910 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.004606 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.007889 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | -0.004802 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004484 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005008 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006510 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004225 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016220 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010230 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.008431 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016220 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008431 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.008142 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.011205 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.007377 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004518 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.004077 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | -0.004802 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004484 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005008 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006510 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004225 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016910 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.004606 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007889 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.007847 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.011640 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009251 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010045 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.007018 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.008186 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010230 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005875 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008875 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.004713 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005875 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008875 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.004713 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.009900 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.010135 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.005852 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.014129 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004714 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005069 |
|
||
| 7 5 2 1 | 13 2 1 3 | 37 58 | (-) 41371 | 0.003995 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.017093 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005298 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004247 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | -0.004657 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.007945 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | (-) 41396 | -0.003992 |
|
||
| 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | 0.005504 |
|
||
| 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | -0.005388 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005649 |
|
||
| 8 6 1 2 | 5 12 3 1 | 21 96 | (-) 44091 | 0.003995 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.014129 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004714 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004247 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.009900 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.005852 |
|
||
| 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | 0.005504 |
|
||
| 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | -0.005388 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.007945 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | (-) 44132 | -0.003992 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.010135 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.017093 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005298 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005649 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | -0.004657 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | -0.005069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199025
|
||
|
||
|
||
Printed all double excitations greater than 0.003945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2384 % / 0.8481 %
|
||
|
||
||T1||/||T2|| : 9.5415
|
||
|
||
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 | 40 | | -0.699907 |
|
||
| 3 2 | 1 1 | 25 | | 0.699907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006497 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006233 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006233 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004781 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010699 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.004498 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008438 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006233 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006233 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004764 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.009659 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | 0.005703 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.004764 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | 0.005703 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.004764 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.004897 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006632 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.004897 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | -0.004764 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006289 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.010595 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.004781 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.010699 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.008438 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.004498 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006289 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010595 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.008000 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.011828 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009328 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010160 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007079 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.008264 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.008240 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.011342 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.007446 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004557 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019460 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.004655 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008084 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | -0.004857 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004535 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005067 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006572 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004258 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018072 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.011462 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.008157 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.018072 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.008157 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.008240 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.011342 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.007446 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004557 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | 0.004857 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | -0.004535 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | -0.005067 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006572 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004258 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.019460 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.004655 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.008084 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.008000 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.011828 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009328 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010160 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.007079 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.008264 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011462 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | -0.005918 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.009005 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004759 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005918 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.009005 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.004759 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.012033 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.011358 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.008893 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.014256 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004734 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005798 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.019134 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005906 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004306 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | -0.004633 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.008038 |
|
||
| 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | 0.005533 |
|
||
| 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | -0.005427 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006450 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.014256 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | 0.004734 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | -0.004306 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.012033 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.008893 |
|
||
| 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | -0.005533 |
|
||
| 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | 0.005427 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.008038 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.011358 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.019134 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.005906 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.006450 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | 0.004633 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198911
|
||
|
||
|
||
Printed all double excitations greater than 0.004169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5411 % / 1.2063 %
|
||
|
||
||T1||/||T2|| : 7.4984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.988402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.036045 |
|
||
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.036045 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.047428 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.047428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198245
|
||
|
||
|
||
Printed all double excitations greater than 0.026438
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3616116393 9.8399532527
|
||
2 0.5377821198 14.6337958825
|
||
3 0.5841218087 15.8947629625
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.109008047152273
|
||
@@ 5 2 -108.932837566709253
|
||
@@ 5 3 -108.886497877763958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6237 %
|
||
|
||
Double Excitation Contribution : 2.3763 %
|
||
|
||
||T1||/||T2|| : 6.4095
|
||
|
||
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 | 85 | | -0.684558 |
|
||
| 7 3 | 1 1 | 101 | | 0.684558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.032019 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.030953 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.032019 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.030953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.197609
|
||
|
||
Printed all double excitations greater than 0.030830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0199 %
|
||
|
||
Double Excitation Contribution : 2.9801 %
|
||
|
||
||T1||/||T2|| : 5.7057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.257442 |
|
||
| 6 2 | 1 1 | 85 | | 0.643666 |
|
||
| 7 3 | 1 1 | 101 | | 0.643666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 2 3 | 54 57 | 9574 | 0.010057 |
|
||
| 5 1 1 1 | 23 4 2 3 | 51 58 | 9741 | 0.010335 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | 9769 | -0.011005 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | 9784 | -0.011005 |
|
||
| 1 1 5 1 | 22 4 1 3 | 138 58 | 9828 | -0.007398 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.032052 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 84 | 14114 | -0.014326 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | 14126 | -0.025597 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | 14129 | -0.011233 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.013672 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | 14170 | -0.020779 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | 14292 | 0.019566 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | 14294 | -0.013293 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | 0.009953 |
|
||
| 5 2 1 2 | 28 4 2 1 | 56 85 | 14336 | -0.007353 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | 14459 | 0.007645 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | 14056 | 0.008975 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | 14223 | 0.009798 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.020767 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | -0.011465 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.007629 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.021393 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | 0.008678 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | 14254 | -0.009158 |
|
||
| 1 2 5 2 | 24 3 2 1 | 167 84 | 14277 | 0.024647 |
|
||
| 1 2 5 2 | 26 3 2 1 | 169 84 | 14279 | -0.015912 |
|
||
| 1 2 5 2 | 21 4 2 1 | 164 85 | 14444 | 0.009722 |
|
||
| 1 2 5 2 | 23 4 2 1 | 166 85 | 14446 | -0.008123 |
|
||
| 1 2 5 2 | 18 5 2 1 | 161 86 | 14611 | 0.007664 |
|
||
| 1 2 5 2 | 20 5 2 1 | 163 86 | 14613 | -0.009102 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | 16728 | 0.008975 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.013672 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | 16842 | -0.020779 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | 16895 | 0.009798 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | 0.009953 |
|
||
| 5 3 1 3 | 8 5 1 1 | 8 101 | 17008 | -0.007353 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.020767 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | -0.011465 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.021393 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | 0.008678 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | 16926 | -0.009158 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | 17116 | 0.007645 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | 16783 | -0.025597 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | 16786 | -0.011233 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.007629 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.032052 |
|
||
| 1 3 5 3 | 25 3 1 1 | 141 99 | 16801 | -0.014326 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | 16949 | 0.019566 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | 16951 | -0.013293 |
|
||
| 1 3 5 3 | 18 4 1 1 | 134 100 | 16964 | 0.024647 |
|
||
| 1 3 5 3 | 20 4 1 1 | 136 100 | 16966 | -0.015912 |
|
||
| 1 3 5 3 | 15 5 1 1 | 131 101 | 17131 | 0.009722 |
|
||
| 1 3 5 3 | 17 5 1 1 | 133 101 | 17133 | -0.008123 |
|
||
| 1 3 5 3 | 12 6 1 1 | 128 102 | 17298 | 0.007664 |
|
||
| 1 3 5 3 | 14 6 1 1 | 130 102 | 17300 | -0.009102 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | 23978 | -0.013248 |
|
||
| 5 5 1 5 | 9 3 1 2 | 9 142 | 23979 | 0.007616 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | 23980 | 0.009443 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | 24022 | 0.008058 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.018497 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | 23963 | -0.013248 |
|
||
| 1 5 5 5 | 21 2 2 2 | 164 141 | 23964 | 0.007616 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | 23965 | 0.009443 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | 30217 | 0.008722 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | 30230 | 0.008589 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | 30255 | 0.008589 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.029396 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.033110 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | 30280 | 0.010075 |
|
||
| 2 2 5 1 | 14 1 1 2 | 98 16 | 30198 | -0.006983 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | 30214 | 0.008437 |
|
||
| 5 1 2 2 | 16 3 1 1 | 64 48 | 33812 | -0.007062 |
|
||
| 5 1 2 2 | 14 5 1 1 | 62 50 | 34038 | 0.007687 |
|
||
| 5 1 2 2 | 12 6 1 1 | 60 51 | 34150 | -0.012091 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | 34063 | 0.007687 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | 34175 | -0.007023 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | 36950 | -0.007023 |
|
||
| 6 4 1 3 | 3 4 3 1 | 35 76 | 36975 | -0.012091 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | 39575 | -0.010170 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | 39687 | 0.007801 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | 42985 | 0.008722 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | 42996 | 0.008589 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | 43006 | -0.008589 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.029396 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.033110 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | 43048 | 0.010075 |
|
||
| 3 3 5 1 | 14 1 1 2 | 98 16 | 42966 | -0.006983 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | 42982 | 0.008437 |
|
||
| 5 4 3 2 | 8 3 1 1 | 64 48 | 46580 | -0.012091 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | 46590 | 0.007023 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | 47700 | 0.007687 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | 47812 | 0.007023 |
|
||
| 8 1 2 3 | 8 3 1 1 | 56 56 | 47484 | -0.007062 |
|
||
| 8 1 2 3 | 6 5 1 1 | 54 58 | 47710 | -0.007687 |
|
||
| 8 1 2 3 | 4 6 1 1 | 52 59 | 47822 | -0.012091 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | 52343 | -0.010170 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | 52455 | 0.007801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
Printed all single excitations greater than 0.196997
|
||
|
||
Printed all double excitations greater than 0.006905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0283 %
|
||
|
||
Double Excitation Contribution : 5.9717 %
|
||
|
||
||T1||/||T2|| : 3.9681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.959040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.056827 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.049071 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.103000 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.103000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.193936
|
||
|
||
Printed all double excitations greater than 0.048874
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2614834657 7.1153270492
|
||
2 0.3025632263 8.2331641982
|
||
3 0.5671280925 15.4323404209
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.209136220804865
|
||
@@ 5 2 -109.168056460200575
|
||
@@ 5 3 -108.903491593999931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1687 % / 0.3551 %
|
||
|
||
||T1||/||T2|| : 13.7799
|
||
|
||
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 | 85 | | 0.678798 |
|
||
| 7 3 | 1 1 | 101 | | 0.678798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003057 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003170 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003967 |
|
||
| 5 1 1 1 | 16 6 3 3 | 72 60 | (-) 10102 | -0.003019 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003465 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.003967 |
|
||
| 6 1 2 1 | 3 6 1 3 | 87 60 | (-) 10117 | -0.003019 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003465 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003057 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003170 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.004100 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007232 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009065 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.004374 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006599 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.002910 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003617 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003037 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011005 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004312 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003037 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.002910 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003617 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004312 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003736 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003133 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003411 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009065 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009395 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.004374 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004914 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006599 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005610 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011005 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.004100 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007232 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006735 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005634 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003342 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003191 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.002997 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003191 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.002997 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003699 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007812 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003910 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004060 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007812 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.003910 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004060 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004949 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003173 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004061 |
|
||
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.002931 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003087 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003582 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004949 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003173 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.004604 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005030 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003532 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004215 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007628 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007717 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005651 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006408 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.002967 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003806 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003387 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007717 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005651 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003163 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003699 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007812 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003910 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004060 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007812 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003910 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004060 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004061 |
|
||
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.002931 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003087 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003582 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004949 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003173 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004949 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003173 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007717 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005651 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005030 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003532 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006408 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.002967 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003806 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003387 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.004604 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004215 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.007628 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007717 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005651 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003163 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003037 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003037 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003411 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009395 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004914 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005610 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006735 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005634 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003736 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003342 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.199475
|
||
|
||
|
||
Printed all double excitations greater than 0.002895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4442 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1346 % / 0.4212 %
|
||
|
||
||T1||/||T2|| : 13.3765
|
||
|
||
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 | 85 | | 0.683532 |
|
||
| 7 3 | 1 1 | 101 | | -0.683532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003090 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004258 |
|
||
| 5 1 1 1 | 16 6 3 3 | 72 60 | (-) 10102 | -0.002983 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003434 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004258 |
|
||
| 6 1 2 1 | 3 6 1 3 | 87 60 | (-) 10117 | 0.002983 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003434 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003090 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.004265 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007367 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.003443 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011237 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005381 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006538 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003734 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008031 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006515 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003445 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004361 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003885 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003340 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003859 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003117 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011323 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004006 |
|
||
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | -0.003013 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003117 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003734 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003445 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004006 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004361 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003340 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003859 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008304 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.003443 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.005656 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011237 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.006848 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005381 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006538 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011323 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.004265 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007367 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008031 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003219 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006515 |
|
||
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | 0.003013 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003885 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003757 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007780 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004002 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004053 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003741 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004226 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003003 |
|
||
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.002983 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003156 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003609 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004644 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003105 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005260 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005232 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003551 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004427 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004393 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.008299 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.002997 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003071 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007407 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005529 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003147 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003146 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003757 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003741 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007780 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004002 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004053 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004226 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003003 |
|
||
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | -0.002983 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003156 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003609 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004644 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003105 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003147 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005232 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003551 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004427 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003071 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005260 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004393 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008299 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.002997 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.007407 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005529 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003146 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004205 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.003801 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.004023 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003871 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.003917 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003054 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004205 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.003801 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.008304 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.005656 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006848 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.004023 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003219 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003871 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.003917 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.199443
|
||
|
||
|
||
Printed all double excitations greater than 0.002982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1031 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6530 % / 1.2439 %
|
||
|
||
||T1||/||T2|| : 7.1916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.968061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.049702 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.049702 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.036034 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.036034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.198094
|
||
|
||
|
||
Printed all double excitations greater than 0.027545
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3172343483 8.6323857352
|
||
2 0.6537321562 17.7889568719
|
||
3 0.7589762379 20.6527940152
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.153385338222506
|
||
@@ 6 2 -108.816887530318553
|
||
@@ 6 3 -108.711643448606509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9768 %
|
||
|
||
Double Excitation Contribution : 5.0232 %
|
||
|
||
||T1||/||T2|| : 4.3483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.953246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.053837 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.092483 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.114263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.194912
|
||
|
||
Printed all double excitations greater than 0.044825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3750 %
|
||
|
||
Double Excitation Contribution : 3.6250 %
|
||
|
||
||T1||/||T2|| : 5.1562
|
||
|
||
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 | 49 | | 0.970594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.039077 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.044982 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.058939 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.052580 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.051938 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.046527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.196342
|
||
|
||
Printed all double excitations greater than 0.038079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8556 %
|
||
|
||
Double Excitation Contribution : 7.1444 %
|
||
|
||
||T1||/||T2|| : 3.6051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 2 3 | 34 | | 0.925375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.065593 |
|
||
| 5 1 1 2 | 22 22 3 1 | 78 67 | 11298 | 0.101401 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.074201 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.099861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9415
|
||
|
||
Printed all single excitations greater than 0.192723
|
||
|
||
Printed all double excitations greater than 0.053458
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2738175333 7.4509541027
|
||
2 0.6410822489 17.4447353850
|
||
3 0.7509848214 20.4353365113
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.196802153162352
|
||
@@ 6 2 -108.829537437585344
|
||
@@ 6 3 -108.719634865071654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3848 % / 0.9000 %
|
||
|
||
||T1||/||T2|| : 8.7655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.968716 |
|
||
| 6 1 | 2 3 | 34 | | 0.207375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044939 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033814 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.033678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198711
|
||
|
||
|
||
Printed all double excitations greater than 0.022670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3373 % / 0.7973 %
|
||
|
||
||T1||/||T2|| : 9.3346
|
||
|
||
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 | 49 | | 0.965482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.028623 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.025452 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.022592 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.024086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.198862
|
||
|
||
|
||
Printed all double excitations greater than 0.021304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4385 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4508 % / 1.1106 %
|
||
|
||
||T1||/||T2|| : 7.9399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.486559 |
|
||
| 6 1 | 2 3 | 34 | | 0.828470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 22 22 3 1 | 78 67 | (-) 11298 | 0.032967 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | (+) 9506 | 0.028723 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.031963 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | -0.027001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.198432
|
||
|
||
|
||
Printed all double excitations greater than 0.024992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3172343483 8.6323857352
|
||
2 0.6537321562 17.7889568719
|
||
3 0.7589762379 20.6527940152
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.153385338222520
|
||
@@ 7 2 -108.816887530318567
|
||
@@ 7 3 -108.711643448606566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9768 %
|
||
|
||
Double Excitation Contribution : 5.0232 %
|
||
|
||
||T1||/||T2|| : 4.3483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.953246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.053837 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.114263 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.092483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.194912
|
||
|
||
Printed all double excitations greater than 0.044825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3750 %
|
||
|
||
Double Excitation Contribution : 3.6250 %
|
||
|
||
||T1||/||T2|| : 5.1562
|
||
|
||
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 | 57 | | 0.970594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.044982 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.039077 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.051938 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.046527 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.052580 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.058939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.196342
|
||
|
||
Printed all double excitations greater than 0.038079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8556 %
|
||
|
||
Double Excitation Contribution : 7.1444 %
|
||
|
||
||T1||/||T2|| : 3.6051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 2 3 | 34 | | 0.925375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.074201 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.099861 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.065593 |
|
||
| 1 1 5 3 | 13 3 2 1 | 156 56 | 9506 | 0.101401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9415
|
||
|
||
Printed all single excitations greater than 0.192723
|
||
|
||
Printed all double excitations greater than 0.053458
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2738175333 7.4509541027
|
||
2 0.6410822489 17.4447353850
|
||
3 0.7509848214 20.4353365113
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.196802153162352
|
||
@@ 7 2 -108.829537437585358
|
||
@@ 7 3 -108.719634865071697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3848 % / 0.9000 %
|
||
|
||
||T1||/||T2|| : 8.7655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.968716 |
|
||
| 7 1 | 2 3 | 34 | | 0.207375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033814 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.033678 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198711
|
||
|
||
|
||
Printed all double excitations greater than 0.022670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3373 % / 0.7973 %
|
||
|
||
||T1||/||T2|| : 9.3346
|
||
|
||
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 | 57 | | 0.965482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.022592 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.024086 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.025452 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.028623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.198862
|
||
|
||
|
||
Printed all double excitations greater than 0.021304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4385 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4508 % / 1.1106 %
|
||
|
||
||T1||/||T2|| : 7.9399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.486559 |
|
||
| 7 1 | 2 3 | 34 | | 0.828470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | (+) 11298 | 0.028723 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.031963 |
|
||
| 1 1 5 3 | 13 3 2 1 | 156 56 | (-) 9506 | 0.032967 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | -0.027001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.198432
|
||
|
||
|
||
Printed all double excitations greater than 0.024992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3400136832 9.2522429702
|
||
2 0.3616116441 9.8399533817
|
||
3 0.8224026640 22.3787148663
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.130606003285948
|
||
@@ 8 2 -109.109008042412398
|
||
@@ 8 3 -108.648217022452130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9871 %
|
||
|
||
Double Excitation Contribution : 2.0129 %
|
||
|
||
||T1||/||T2|| : 6.9771
|
||
|
||
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 | 41 | | -0.682869 |
|
||
| 7 2 | 1 1 | 25 | | 0.682869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 1 5 1 2 | 85 13 | 2125 | -0.005707 |
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | 2127 | 0.006119 |
|
||
| 6 4 2 1 | 16 5 1 2 | 100 13 | 2140 | 0.005706 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | 2142 | -0.006119 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008759 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008759 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.009220 |
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.005772 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007972 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008144 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006936 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008006 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007720 |
|
||
| 1 3 5 2 | 2 1 2 1 | 145 25 | 4225 | -0.005952 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006841 |
|
||
| 1 3 5 2 | 17 1 2 1 | 160 25 | 4240 | 0.005952 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006840 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.016051 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.015287 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012680 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008135 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.008844 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.011834 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.019887 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013176 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008135 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010167 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.007992 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006154 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007720 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.011834 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.019887 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013176 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008135 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010167 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.016051 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.015287 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012680 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008135 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.008844 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.007992 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006154 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008144 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006936 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008006 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.009220 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | 0.005772 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007972 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.007715 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.016540 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.008179 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.008374 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016540 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.008179 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.008374 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008833 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.006365 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.005820 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | 0.006098 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006449 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.007491 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.010413 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.006457 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.010413 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.006457 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.008858 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.008858 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.016137 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016137 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.011464 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.011464 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006504 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.007715 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016540 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.008179 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.008374 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.016540 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008179 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.008374 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.010413 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.006457 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008833 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.006365 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.005820 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006098 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006449 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.007491 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.010413 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.006457 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016137 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.008858 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.008858 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.011464 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.016137 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.011464 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006504 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.007720 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.006252 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008135 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009495 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006766 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010571 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.006038 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006733 |
|
||
| 7 1 2 1 | 8 8 1 3 | 32 62 | 41860 | 0.005698 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.007688 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.007992 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006154 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.008441 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.005855 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.005867 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.009212 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.010853 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008135 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.006025 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006121 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007352 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.007720 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.009212 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.010853 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008135 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.006025 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.006038 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.007688 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.007992 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.006252 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008135 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006154 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.008441 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.005855 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006121 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010571 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006733 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007352 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009495 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006766 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.005867 |
|
||
| 6 3 3 3 | 15 3 1 1 | 55 99 | 44547 | -0.005698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.197977
|
||
|
||
Printed all double excitations greater than 0.005675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6237 %
|
||
|
||
Double Excitation Contribution : 2.3763 %
|
||
|
||
||T1||/||T2|| : 6.4096
|
||
|
||
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 | 41 | | 0.684558 |
|
||
| 7 2 | 1 1 | 25 | | 0.684558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.032018 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.030952 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.032018 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.030953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.197609
|
||
|
||
Printed all double excitations greater than 0.030830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8854 %
|
||
|
||
Double Excitation Contribution : 4.1146 %
|
||
|
||
||T1||/||T2|| : 4.8274
|
||
|
||
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 | 42 | | 0.676080 |
|
||
| 7 2 | 2 1 | 26 | | 0.676182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.046512 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.046516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.195842
|
||
|
||
Printed all double excitations greater than 0.040569
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3025627943 8.2331524436
|
||
2 0.3388765877 9.2213010276
|
||
3 0.8155208186 22.1914503251
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.168056892174917
|
||
@@ 8 2 -109.131743098788164
|
||
@@ 8 3 -108.655098867924252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4442 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1346 % / 0.4212 %
|
||
|
||
||T1||/||T2|| : 13.3764
|
||
|
||
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 | 41 | | 0.683538 |
|
||
| 7 2 | 1 1 | 25 | | 0.683527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003090 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003090 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004258 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004258 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.003317 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003267 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004448 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003154 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004074 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003118 |
|
||
| 1 3 5 2 | 2 1 2 1 | 145 25 | (-) 4225 | -0.002983 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003434 |
|
||
| 1 3 5 2 | 17 1 2 1 | 160 25 | (-) 4240 | -0.002983 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003434 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006680 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.007097 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005908 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003904 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008080 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008405 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006840 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004780 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003118 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008301 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008076 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.005656 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.008404 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006849 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006840 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004780 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006683 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.007098 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005909 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003904 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004448 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003219 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003153 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004073 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.003317 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003267 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003757 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007780 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004002 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004053 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003742 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004226 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003004 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.002984 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003156 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003609 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004644 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003105 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.005260 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005232 |
|
||
| 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | 0.003551 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004427 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003148 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004393 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.008300 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.002997 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003871 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003071 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007406 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005529 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003146 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003757 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003741 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007780 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004002 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004053 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004644 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003105 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004226 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003004 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.002984 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003156 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003609 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007406 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005232 |
|
||
| 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | 0.003551 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004427 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003071 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003148 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005529 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.005260 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004394 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.008301 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.002997 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003871 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003146 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004206 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003801 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003016 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004024 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003306 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.004986 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003237 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003734 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003917 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003055 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004004 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005660 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.003955 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003444 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004206 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.003801 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005656 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.003956 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003734 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003917 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008301 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.005657 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003017 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006849 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004024 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003055 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004005 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.004988 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003219 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003237 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003444 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.199443
|
||
|
||
|
||
Printed all double excitations greater than 0.002982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1660 % / 0.5679 %
|
||
|
||
||T1||/||T2|| : 11.6302
|
||
|
||
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 | 41 | | -0.687195 |
|
||
| 7 2 | 1 1 | 25 | | 0.687219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004406 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004406 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005798 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004824 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.004436 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | 0.003884 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003445 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003445 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004561 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.008639 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005714 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.004234 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.009479 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.009052 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007311 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | 0.005341 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | 0.004095 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | 0.004020 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.004436 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | -0.003883 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008463 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009476 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.006858 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.009051 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007423 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007311 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.005341 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.004564 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.008640 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005713 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | 0.004234 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | -0.004096 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | -0.004020 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005798 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003710 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004825 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | 0.003881 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.003939 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.003939 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.015650 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.003836 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.003779 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008884 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.015439 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005232 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004632 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.003768 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.005363 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005315 |
|
||
| 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | 0.003512 |
|
||
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.005781 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004402 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.008516 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004095 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | -0.005781 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003881 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003939 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.003939 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.015650 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.003837 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003778 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.015440 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005232 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004633 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003768 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.005315 |
|
||
| 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | -0.003512 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.005781 |
|
||
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | 0.005781 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005365 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004402 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008516 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004095 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004436 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003884 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004507 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003613 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006470 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004195 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003864 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004020 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004244 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003542 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006020 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004095 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003694 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004436 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003883 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.006019 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.004095 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.003864 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004020 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.008464 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.006858 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004507 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007423 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.004242 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006468 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003710 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004195 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003694 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003611 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.199265
|
||
|
||
|
||
Printed all double excitations greater than 0.003427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3018 % / 0.9326 %
|
||
|
||
||T1||/||T2|| : 8.9447
|
||
|
||
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 | 42 | | 0.679462 |
|
||
| 7 2 | 2 1 | 26 | | 0.679385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 1 1 1 | 5 25 | (-) 4085 | 0.005826 |
|
||
| 5 3 1 2 | 20 1 1 1 | 20 25 | (-) 4100 | 0.005826 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 36 | (+) 5959 | -0.004492 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006174 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.006444 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.016178 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005106 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.019667 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006311 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.019666 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006312 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.016178 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005106 |
|
||
| 7 2 3 3 | 9 3 1 1 | 109 42 | (+) 7079 | -0.004491 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.018846 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.006442 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | -0.009357 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006175 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.006471 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | 0.006046 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009366 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.008867 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.004984 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.006922 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.004985 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.011065 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.006009 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007457 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | 0.009080 |
|
||
| 6 4 1 2 | 13 5 3 1 | 45 50 | (+) 17531 | -0.005149 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.005970 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | 0.005248 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.005574 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | -0.006044 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.006469 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009367 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.008865 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.006922 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.011065 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.006010 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | -0.006100 |
|
||
| 7 1 1 2 | 13 13 2 1 | 29 58 | (+) 31195 | -0.005149 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | 0.006610 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007459 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | 0.009081 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.005972 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | 0.005248 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.005574 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.016633 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007314 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.017127 |
|
||
| 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | 0.005582 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | -0.006688 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.015464 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.005699 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.011995 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.007368 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.010622 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.005888 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.007740 |
|
||
| 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.005569 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.006521 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011317 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006478 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.009010 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.009699 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.008802 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.010837 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.014826 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006221 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | 0.007363 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.007841 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.010915 |
|
||
| 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | 0.007939 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.014825 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006220 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.005698 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.011993 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.007369 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.010623 |
|
||
| 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.005572 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.005888 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.007740 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011320 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006478 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.016632 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007313 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.009013 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.009702 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.008803 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.010839 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | 0.007364 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.007842 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.018852 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.015469 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | 0.009358 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.006522 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.010917 |
|
||
| 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | 0.007939 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.017132 |
|
||
| 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | 0.005582 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | -0.006689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.004444
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.4706196864854775
|
||
Iter. 1: Coupled cluster CCSD energy : -109.4329526005236204
|
||
Iter. 2: Coupled cluster CCSD energy : -109.4464901586501639
|
||
Iter. 3: Coupled cluster CCSD energy : -109.4491085581588266
|
||
Iter. 4: Coupled cluster CCSD energy : -109.4500453596021146
|
||
Iter. 5: Coupled cluster CCSD energy : -109.4501882816200720
|
||
Iter. 6: Coupled cluster CCSD energy : -109.4502194975460299
|
||
Iter. 7: Coupled cluster CCSD energy : -109.4502258384997901
|
||
Iter. 8: Coupled cluster CCSD energy : -109.4502265981768403
|
||
Iter. 9: Coupled cluster CCSD energy : -109.4502265252572357
|
||
Iter. 10: Coupled cluster CCSD energy : -109.4502265988319465
|
||
Iter. 11: Coupled cluster CCSD energy : -109.4502265857545353
|
||
Iter. 12: Coupled cluster CCSD energy : -109.4502265960138203
|
||
Iter. 13: Coupled cluster CCSD energy : -109.4502265953826168
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.450226595383
|
||
Final 2-norm of the CC vector function: 2.48849007D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9670813572
|
||
|
||
Total RSTAR energy: -109.4706196865
|
||
|
||
Total CCSD energy: -109.4502265954
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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 0.5821642887 15.8414961319
|
||
2 0.6605141775 17.9735050593
|
||
3 0.6628176615 18.0361860483
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.868062306726472
|
||
@@ 1 2 -108.789712417912583
|
||
@@ 1 3 -108.787408933881466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5546 %
|
||
|
||
Double Excitation Contribution : 6.4454 %
|
||
|
||
||T1||/||T2|| : 3.8099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.948693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.052429 |
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.053365 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.053365 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.092365 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.092365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.193447
|
||
|
||
Printed all double excitations greater than 0.050775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.2310 %
|
||
|
||
Double Excitation Contribution : 40.7690 %
|
||
|
||
||T1||/||T2|| : 1.2053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.462998 |
|
||
| 2 2 | 1 1 | 82 | | -0.385438 |
|
||
| 3 3 | 1 1 | 97 | | -0.385438 |
|
||
| 5 5 | 1 2 | 140 | | 0.264756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.222469 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.133751 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.222469 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.133751 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.428706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
Printed all single excitations greater than 0.153923
|
||
|
||
Printed all double excitations greater than 0.127701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7571 %
|
||
|
||
Double Excitation Contribution : 6.2429 %
|
||
|
||
||T1||/||T2|| : 3.8753
|
||
|
||
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 | 82 | | -0.680483 |
|
||
| 3 3 | 1 1 | 97 | | 0.680483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.083649 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.086493 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.083649 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.086493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.193657
|
||
|
||
Printed all double excitations greater than 0.049972
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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 0.5462297971 14.8636688770
|
||
2 0.6486908052 17.6517747351
|
||
3 0.6680311958 18.1780535336
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.903996798240669
|
||
@@ 1 2 -108.801535790134537
|
||
@@ 1 3 -108.782195399565055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4272 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3671 % / 1.2057 %
|
||
|
||
||T1||/||T2|| : 7.9109
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.959453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.044612 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.044612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.198421
|
||
|
||
|
||
Printed all double excitations greater than 0.025082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4534 % / 0.7518 %
|
||
|
||
||T1||/||T2|| : 9.0539
|
||
|
||
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 | 82 | | 0.665579 |
|
||
| 3 3 | 1 1 | 97 | | 0.665579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.026611 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.030291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2663 % / 1.3661 %
|
||
|
||
||T1||/||T2|| : 7.7627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.863534 |
|
||
| 5 5 | 1 2 | 140 | | 0.416390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.036076 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.036076 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.026460 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.026460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.198361
|
||
|
||
|
||
Printed all double excitations greater than 0.025553
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.4855654709 13.2129085866
|
||
2 0.6026077419 16.3977907922
|
||
3 0.6397577008 17.4086925975
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.964661124525705
|
||
@@ 2 2 -108.847618853501388
|
||
@@ 2 3 -108.810468894591736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.6786 %
|
||
|
||
Double Excitation Contribution : 16.3214 %
|
||
|
||
||T1||/||T2|| : 2.2643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.892607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.273836 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.141857 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.128273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.182952
|
||
|
||
Printed all double excitations greater than 0.080800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9594 %
|
||
|
||
Double Excitation Contribution : 4.0406 %
|
||
|
||
||T1||/||T2|| : 4.8733
|
||
|
||
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 | 46 | | 0.966971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.064692 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.045201 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.195918
|
||
|
||
Printed all double excitations greater than 0.040202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5557 %
|
||
|
||
Double Excitation Contribution : 6.4443 %
|
||
|
||
||T1||/||T2|| : 3.8102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.953678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.063784 |
|
||
| 1 1 2 1 | 7 19 1 2 | 52 46 | 5092 | 0.050912 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.059038 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.085306 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.087177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.193448
|
||
|
||
Printed all double excitations greater than 0.050771
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.4037296113 10.9860415706
|
||
2 0.5834524382 15.8765484651
|
||
3 0.6304276635 17.1548093693
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.046496984059772
|
||
@@ 2 2 -108.866774157146708
|
||
@@ 2 3 -108.819798931837013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2393 % / 1.9416 %
|
||
|
||
||T1||/||T2|| : 6.6973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.959110 |
|
||
| 6 5 | 2 2 | 98 | | 0.215050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.041421 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030829 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.076762 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.040579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.197807
|
||
|
||
|
||
Printed all double excitations greater than 0.029536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2566 % / 0.8342 %
|
||
|
||
||T1||/||T2|| : 9.5225
|
||
|
||
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 | 46 | | 0.949000 |
|
||
| 2 1 | 1 3 | 31 | | 0.219039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022342 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.023599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198906
|
||
|
||
|
||
Printed all double excitations greater than 0.020888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3753 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4340 % / 3.1907 %
|
||
|
||
||T1||/||T2|| : 5.1564
|
||
|
||
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 | 46 | | 0.197185 |
|
||
| 2 1 | 1 3 | 31 | | -0.952245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.092302 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.040903 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.043847 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.064259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.196342
|
||
|
||
|
||
Printed all double excitations greater than 0.038077
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.4855654709 13.2129085866
|
||
2 0.6026077419 16.3977907922
|
||
3 0.6397577008 17.4086925975
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.964661124525705
|
||
@@ 3 2 -108.847618853501388
|
||
@@ 3 3 -108.810468894591679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.6786 %
|
||
|
||
Double Excitation Contribution : 16.3214 %
|
||
|
||
||T1||/||T2|| : 2.2643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.892607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.141857 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.273836 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.128273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.182952
|
||
|
||
Printed all double excitations greater than 0.080800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9594 %
|
||
|
||
Double Excitation Contribution : 4.0406 %
|
||
|
||
||T1||/||T2|| : 4.8733
|
||
|
||
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 | 54 | | 0.966971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.045201 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.064692 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.195918
|
||
|
||
Printed all double excitations greater than 0.040202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5557 %
|
||
|
||
Double Excitation Contribution : 6.4443 %
|
||
|
||
||T1||/||T2|| : 3.8102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.953678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.063784 |
|
||
| 1 1 3 1 | 14 19 1 2 | 67 46 | 5107 | 0.050912 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.059038 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.087177 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.085306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.193448
|
||
|
||
Printed all double excitations greater than 0.050771
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.4037296113 10.9860415706
|
||
2 0.5834524382 15.8765484651
|
||
3 0.6304276635 17.1548093693
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.046496984059772
|
||
@@ 3 2 -108.866774157146708
|
||
@@ 3 3 -108.819798931836971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2393 % / 1.9416 %
|
||
|
||
||T1||/||T2|| : 6.6973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.959110 |
|
||
| 7 5 | 2 2 | 98 | | 0.215050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.076762 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.041421 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030829 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.040579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.197807
|
||
|
||
|
||
Printed all double excitations greater than 0.029536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2566 % / 0.8342 %
|
||
|
||
||T1||/||T2|| : 9.5225
|
||
|
||
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 | 54 | | 0.949000 |
|
||
| 3 1 | 1 3 | 31 | | 0.219039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022342 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.023599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198906
|
||
|
||
|
||
Printed all double excitations greater than 0.020888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3753 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4340 % / 3.1907 %
|
||
|
||
||T1||/||T2|| : 5.1564
|
||
|
||
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 | 54 | | 0.197185 |
|
||
| 3 1 | 1 3 | 31 | | -0.952245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.092302 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.043847 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.040903 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.064259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.196342
|
||
|
||
|
||
Printed all double excitations greater than 0.038077
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
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 0.6628175949 18.0361842360
|
||
2 0.6707757333 18.2527361981
|
||
3 0.7735169345 21.0484664982
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.787409000479087
|
||
@@ 4 2 -108.779450862061026
|
||
@@ 4 3 -108.676709660861448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0316 %
|
||
|
||
Double Excitation Contribution : 7.9684 %
|
||
|
||
||T1||/||T2|| : 3.3985
|
||
|
||
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 | 40 | | 0.674192 |
|
||
| 3 2 | 1 1 | 25 | | 0.674192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.094782 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.057465 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.070981 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.094782 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.070981 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.057465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.191866
|
||
|
||
Printed all double excitations greater than 0.056457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1776 %
|
||
|
||
Double Excitation Contribution : 5.8224 %
|
||
|
||
||T1||/||T2|| : 4.0218
|
||
|
||
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 | 40 | | -0.682415 |
|
||
| 3 2 | 1 1 | 25 | | 0.682415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.059777 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.059777 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.059777 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.059777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.194090
|
||
|
||
Printed all double excitations greater than 0.048259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1065 %
|
||
|
||
Double Excitation Contribution : 97.8935 %
|
||
|
||
||T1||/||T2|| : 0.1467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | -0.136223 |
|
||
| 8 5 | 1 2 | 63 | | 0.030372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.335383 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.880126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.029028
|
||
|
||
Printed all double excitations greater than 0.197882
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
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 0.6575296956 17.8922931760
|
||
2 0.6686458245 18.1947784304
|
||
3 0.6778270813 18.4446131380
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.792696899797306
|
||
@@ 4 2 -108.781580770901186
|
||
@@ 4 3 -108.772399514052907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2123 % / 5.2398 %
|
||
|
||
||T1||/||T2|| : 4.1643
|
||
|
||
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 | 40 | | 0.682938 |
|
||
| 3 2 | 1 1 | 25 | | 0.682938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.117613 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.067228 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.117613 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.067228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.194471
|
||
|
||
|
||
Printed all double excitations greater than 0.046700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2417 % / 2.4122 %
|
||
|
||
||T1||/||T2|| : 6.0564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.693645 |
|
||
| 3 2 | 1 1 | 25 | | 0.693645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.074142 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.035115 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.074142 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.035115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.197328
|
||
|
||
|
||
Printed all double excitations greater than 0.032582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.1573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1402 % / 61.7026 %
|
||
|
||
||T1||/||T2|| : 0.7855
|
||
|
||
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 | 40 | | 0.434268 |
|
||
| 3 2 | 1 1 | 25 | | 0.434268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.360675 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.373352 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.360675 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.373352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.123543
|
||
|
||
|
||
Printed all double excitations greater than 0.157280
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
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 0.3414586300 9.2915619740
|
||
2 0.5367304243 14.6051777938
|
||
3 0.5969014178 16.2425138151
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.108767965337321
|
||
@@ 5 2 -108.913496171046660
|
||
@@ 5 3 -108.853325177586825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3281 %
|
||
|
||
Double Excitation Contribution : 3.6719 %
|
||
|
||
||T1||/||T2|| : 5.1219
|
||
|
||
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 | 85 | | -0.678979 |
|
||
| 7 3 | 1 1 | 101 | | 0.678979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.054253 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.041921 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.054253 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.041921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.196294
|
||
|
||
Printed all double excitations greater than 0.038324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2734 %
|
||
|
||
Double Excitation Contribution : 3.7266 %
|
||
|
||
||T1||/||T2|| : 5.0827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.269294 |
|
||
| 6 2 | 1 1 | 85 | | 0.634086 |
|
||
| 7 3 | 1 1 | 101 | | 0.634086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.043509 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.043539 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.043509 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.043539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
Printed all single excitations greater than 0.196238
|
||
|
||
Printed all double excitations greater than 0.038609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2155 %
|
||
|
||
Double Excitation Contribution : 5.7845 %
|
||
|
||
||T1||/||T2|| : 4.0358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.951415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.065909 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.048766 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.085646 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.085646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.194129
|
||
|
||
Printed all double excitations greater than 0.048102
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
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 0.2360585142 6.4234789271
|
||
2 0.2828265340 7.6961014814
|
||
3 0.5751543604 15.6507462816
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.214168081139135
|
||
@@ 5 2 -109.167400061383518
|
||
@@ 5 3 -108.875072234957770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1597 % / 0.4289 %
|
||
|
||
||T1||/||T2|| : 12.9954
|
||
|
||
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 | 85 | | 0.677888 |
|
||
| 7 3 | 1 1 | 101 | | 0.677888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003193 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003378 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004066 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003503 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004066 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003503 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003193 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003378 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004845 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006241 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004169 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003411 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004144 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003276 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.008949 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004968 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003140 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003276 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003411 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004144 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004968 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003140 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003680 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003310 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006241 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009469 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004919 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004169 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005391 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.008949 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004845 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006273 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005338 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003207 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003099 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003168 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003099 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003168 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004174 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009166 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003124 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004455 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004603 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009166 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004455 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004603 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006882 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004059 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004712 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003604 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004024 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003453 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004073 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003479 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003894 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006882 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003435 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004059 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007875 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003587 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004850 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003380 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003193 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010463 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003824 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009609 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006594 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006331 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003710 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003085 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009609 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006594 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004001 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004174 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009166 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004455 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004603 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009166 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003124 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004455 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004603 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004712 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003604 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004024 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003453 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004073 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006882 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004059 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003479 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003894 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006882 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003435 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004059 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009609 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006594 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.004850 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003380 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006331 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003710 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003085 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007875 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003587 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003193 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010463 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003824 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009609 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006594 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004001 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003276 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003276 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003310 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009469 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004919 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005391 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006273 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005338 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003680 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
|
||
Printed all single excitations greater than 0.199410
|
||
|
||
|
||
Printed all double excitations greater than 0.003069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1016 % / 0.5424 %
|
||
|
||
||T1||/||T2|| : 12.4216
|
||
|
||
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 | 85 | | 0.682566 |
|
||
| 7 3 | 1 1 | 101 | | -0.682566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003340 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004175 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003480 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004175 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003480 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003340 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004544 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.006141 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012636 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007047 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007175 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004194 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008813 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003419 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006964 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003902 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004847 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004038 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003522 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003859 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.008792 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004773 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004194 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003902 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004773 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004847 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003522 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003859 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003877 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006141 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003594 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012636 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003958 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007047 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007175 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.008792 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004544 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008813 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003419 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006964 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004038 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004286 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009378 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004732 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004636 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004071 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.003219 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004565 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003772 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004170 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003583 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004010 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003940 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003872 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006748 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003476 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004025 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008279 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003658 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004849 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003273 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005282 |
|
||
| 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | -0.003307 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003594 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010837 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003859 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009485 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006533 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003278 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003986 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004286 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004071 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003219 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009378 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004732 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004636 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004565 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003772 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004170 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003583 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004010 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003940 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003872 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.006748 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003476 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004025 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003278 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004849 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003273 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005282 |
|
||
| 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | 0.003307 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008279 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003658 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003594 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010837 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003859 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009485 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006533 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003986 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004331 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005030 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.003326 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.003950 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005086 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005628 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003963 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005711 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004122 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004331 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005030 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.003326 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.003950 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003877 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005086 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003594 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003958 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005628 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003963 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005711 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.003210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3287 % / 1.3222 %
|
||
|
||
||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 1 | 1 3 | 57 | | 0.952777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.041459 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.041459 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.025784 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.025784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
|
||
Printed all single excitations greater than 0.198342
|
||
|
||
|
||
Printed all double excitations greater than 0.025698
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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 0.3155130881 8.5855478644
|
||
2 0.6420416131 17.4708410120
|
||
3 0.7622352324 20.7414757671
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.134713507252670
|
||
@@ 6 2 -108.808184982314373
|
||
@@ 6 3 -108.687991362987589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2142 %
|
||
|
||
Double Excitation Contribution : 5.7858 %
|
||
|
||
||T1||/||T2|| : 4.0353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.948301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.049674 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.084658 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.135689 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.049121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.194128
|
||
|
||
Printed all double excitations greater than 0.048107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4505 %
|
||
|
||
Double Excitation Contribution : 4.5495 %
|
||
|
||
||T1||/||T2|| : 4.5804
|
||
|
||
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 | 49 | | 0.964245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.053661 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.043337 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.049191 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.043801 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.057716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.195398
|
||
|
||
Printed all double excitations greater than 0.042659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3736 %
|
||
|
||
Double Excitation Contribution : 6.6264 %
|
||
|
||
||T1||/||T2|| : 3.7538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.529954 |
|
||
| 6 1 | 2 3 | 34 | | 0.782274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 22 22 3 1 | 78 67 | 11298 | 0.055511 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.091176 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.064608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.193260
|
||
|
||
Printed all double excitations greater than 0.051483
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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 0.2683902184 7.3032693511
|
||
2 0.6293836055 17.1263991056
|
||
3 0.7456556036 20.2903211187
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.181836376982034
|
||
@@ 6 2 -108.820842989849623
|
||
@@ 6 3 -108.704570991751424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2430 % / 1.0411 %
|
||
|
||
||T1||/||T2|| : 8.7679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.966556 |
|
||
| 6 1 | 2 3 | 34 | | 0.215286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048760 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.030333 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.026622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198712
|
||
|
||
|
||
Printed all double excitations greater than 0.022663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2571 % / 1.0305 %
|
||
|
||
||T1||/||T2|| : 8.7556
|
||
|
||
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 | 49 | | 0.964511 |
|
||
| 5 2 | 3 1 | 51 | | 0.200455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.023241 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.024032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198708
|
||
|
||
|
||
Printed all double excitations greater than 0.022695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2378 % / 2.2834 %
|
||
|
||
||T1||/||T2|| : 6.2180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.637365 |
|
||
| 6 1 | 2 3 | 34 | | 0.718377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.041330 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.042788 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | -0.065212 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | -0.040602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.197463
|
||
|
||
|
||
Printed all double excitations greater than 0.031757
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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 0.3155130881 8.5855478644
|
||
2 0.6420416131 17.4708410120
|
||
3 0.7622352324 20.7414757671
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.134713507252670
|
||
@@ 7 2 -108.808184982314359
|
||
@@ 7 3 -108.687991362987361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2142 %
|
||
|
||
Double Excitation Contribution : 5.7858 %
|
||
|
||
||T1||/||T2|| : 4.0353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.948301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.049674 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.135689 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.084658 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.194128
|
||
|
||
Printed all double excitations greater than 0.048107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4505 %
|
||
|
||
Double Excitation Contribution : 4.5495 %
|
||
|
||
||T1||/||T2|| : 4.5804
|
||
|
||
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 | 57 | | 0.964245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.053661 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.043337 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.057716 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.043801 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.049191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.195398
|
||
|
||
Printed all double excitations greater than 0.042659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3736 %
|
||
|
||
Double Excitation Contribution : 6.6264 %
|
||
|
||
||T1||/||T2|| : 3.7538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.529954 |
|
||
| 7 1 | 2 3 | 34 | | 0.782274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.091176 |
|
||
| 1 1 5 3 | 13 3 2 1 | 156 56 | 9506 | 0.055511 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.064608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.193260
|
||
|
||
Printed all double excitations greater than 0.051483
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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 0.2683902184 7.3032693511
|
||
2 0.6293836055 17.1263991056
|
||
3 0.7456556036 20.2903211187
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.181836376982034
|
||
@@ 7 2 -108.820842989849623
|
||
@@ 7 3 -108.704570991751240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2430 % / 1.0411 %
|
||
|
||
||T1||/||T2|| : 8.7679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.966556 |
|
||
| 7 1 | 2 3 | 34 | | 0.215286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.030333 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.026622 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198712
|
||
|
||
|
||
Printed all double excitations greater than 0.022663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2571 % / 1.0305 %
|
||
|
||
||T1||/||T2|| : 8.7556
|
||
|
||
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 | 57 | | 0.964511 |
|
||
| 5 3 | 3 1 | 59 | | 0.200455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.023241 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.024032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198708
|
||
|
||
|
||
Printed all double excitations greater than 0.022695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2378 % / 2.2834 %
|
||
|
||
||T1||/||T2|| : 6.2180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.637365 |
|
||
| 7 1 | 2 3 | 34 | | 0.718377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.042788 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.041330 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | -0.040602 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | -0.065212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.197463
|
||
|
||
|
||
Printed all double excitations greater than 0.031757
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
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 0.3236854546 8.8079292695
|
||
2 0.3414588700 9.2915685024
|
||
3 0.8059288520 21.9304396378
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.126541140736620
|
||
@@ 8 2 -109.108767725420805
|
||
@@ 8 3 -108.644297743377265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3882 %
|
||
|
||
Double Excitation Contribution : 2.6118 %
|
||
|
||
||T1||/||T2|| : 6.1064
|
||
|
||
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 | 41 | | -0.680120 |
|
||
| 7 2 | 1 1 | 25 | | 0.680120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008182 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008182 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011469 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008234 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008756 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006803 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008166 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010061 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006707 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006661 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006661 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008179 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.019541 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.013647 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012535 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010981 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.008044 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.012393 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020249 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013428 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010981 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010124 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011566 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008320 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010061 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006707 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008179 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.012393 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020249 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013428 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010981 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010124 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.019540 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.013647 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012535 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010981 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.008044 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011566 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008320 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008756 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006803 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008166 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011469 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008234 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008522 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.018537 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.009305 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009060 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.018537 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.009305 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009060 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008602 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007684 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008524 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007375 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.007794 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.013775 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.008093 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.013775 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.008093 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010618 |
|
||
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006613 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.010618 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006613 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019600 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019600 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013281 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013281 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008570 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008522 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.018537 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.009305 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009060 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.018537 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.009305 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009060 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.013775 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.008093 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008602 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007684 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008524 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007375 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.007794 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.013775 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.008093 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019600 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.010618 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006613 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010618 |
|
||
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006613 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013281 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019600 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013281 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008570 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010061 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006707 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.011114 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010981 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007513 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010808 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008724 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013521 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008179 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008792 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.008504 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011566 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008320 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009560 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007178 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017715 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010981 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009594 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006498 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007861 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010061 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006707 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017715 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010981 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009594 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008179 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.008504 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011566 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.011114 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010981 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007513 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008320 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009560 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006498 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013521 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008792 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007861 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010808 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008724 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.197371
|
||
|
||
Printed all double excitations greater than 0.006464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3282 %
|
||
|
||
Double Excitation Contribution : 3.6718 %
|
||
|
||
||T1||/||T2|| : 5.1220
|
||
|
||
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 | 41 | | 0.678976 |
|
||
| 7 2 | 1 1 | 25 | | 0.678976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.054247 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.041925 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.054247 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.041925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.196294
|
||
|
||
Printed all double excitations greater than 0.038324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9798 %
|
||
|
||
Double Excitation Contribution : 7.0202 %
|
||
|
||
||T1||/||T2|| : 3.6393
|
||
|
||
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 | 42 | | 0.663896 |
|
||
| 7 2 | 2 1 | 26 | | 0.663983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.064054 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.064060 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.071114 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.058999 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.058992 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.071107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.192852
|
||
|
||
Printed all double excitations greater than 0.052991
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
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 0.2828261773 7.6960917740
|
||
2 0.3171897987 8.6311734789
|
||
3 0.7998678280 21.7655107850
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.167400418124444
|
||
@@ 8 2 -109.133036796720290
|
||
@@ 8 3 -108.650358767379544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1016 % / 0.5424 %
|
||
|
||
||T1||/||T2|| : 12.4216
|
||
|
||
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 | 41 | | 0.682562 |
|
||
| 7 2 | 1 1 | 25 | | 0.682563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003341 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003341 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004175 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004175 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005323 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004176 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003480 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003480 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005605 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006369 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004795 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003276 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.009328 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007837 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006796 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004404 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.003879 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009328 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003594 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007837 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.003957 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006796 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004404 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005605 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006369 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004795 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003276 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005323 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004176 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004285 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009379 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004732 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004636 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004070 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003218 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004564 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003772 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004171 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003583 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004010 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006746 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004024 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003944 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003868 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003476 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008278 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003658 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004848 |
|
||
| 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | 0.003273 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.005283 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | 0.003307 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003278 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003594 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.010837 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003860 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003962 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009485 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006533 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003986 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004285 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004070 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003218 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009379 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004732 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004636 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006746 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004024 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004564 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003772 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004171 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003583 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.004010 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003944 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003868 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003476 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009485 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004848 |
|
||
| 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | 0.003273 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.005283 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | -0.003307 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003278 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006533 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008278 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003658 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003594 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.010837 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003860 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003962 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003986 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004331 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005031 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003326 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004831 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005628 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003419 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006295 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003950 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004121 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004193 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005712 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004122 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004775 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003487 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004548 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006237 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003251 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003903 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004331 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005031 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003326 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004548 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006237 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003251 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003950 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004193 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005712 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.003879 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003594 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004831 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.003957 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005628 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003419 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004122 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004775 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006295 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004121 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003903 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.003210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1242 % / 0.8966 %
|
||
|
||
||T1||/||T2|| : 9.8470
|
||
|
||
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 | 41 | | -0.685234 |
|
||
| 7 2 | 1 1 | 25 | | 0.685235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027251 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.021101 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027251 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.021101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198977
|
||
|
||
|
||
Printed all double excitations greater than 0.020207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1144 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2302 % / 1.6553 %
|
||
|
||
||T1||/||T2|| : 7.2135
|
||
|
||
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 | 42 | | 0.675066 |
|
||
| 7 2 | 2 1 | 26 | | 0.675029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.028989 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.028987 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.027856 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.027858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
|
||
Printed all single excitations greater than 0.198105
|
||
|
||
|
||
Printed all double excitations greater than 0.027463
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.4502265953826168
|
||
Iter. 1: Coupled cluster CC3 energy : -109.4780608544196667
|
||
Iter. 2: Coupled cluster CC3 energy : -109.4748487423750731
|
||
Iter. 3: Coupled cluster CC3 energy : -109.4757446501655380
|
||
Iter. 4: Coupled cluster CC3 energy : -109.4758364963286681
|
||
Iter. 5: Coupled cluster CC3 energy : -109.4758556665896947
|
||
Iter. 6: Coupled cluster CC3 energy : -109.4758663133262360
|
||
Iter. 7: Coupled cluster CC3 energy : -109.4758704050826310
|
||
Iter. 8: Coupled cluster CC3 energy : -109.4758707508972577
|
||
Iter. 9: Coupled cluster CC3 energy : -109.4758709055283390
|
||
Iter. 10: Coupled cluster CC3 energy : -109.4758709333413833
|
||
Iter. 11: Coupled cluster CC3 energy : -109.4758709638774832
|
||
Iter. 12: Coupled cluster CC3 energy : -109.4758709658667044
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.475870965867
|
||
Final 2-norm of the CC vector function: 7.33533057D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9670813572
|
||
|
||
Total RSTAR energy: -109.4502265954
|
||
|
||
Total CC3 energy: -109.4758709659
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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= 0.662818
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5681529993 15.4602295527
|
||
2 0.5807903264 15.8041087183
|
||
3 0.6447284449 17.5439534243
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.907717966613347
|
||
@@ 1 2 -108.895080639422758
|
||
@@ 1 3 -108.831142521002633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.7228 %
|
||
|
||
Double Excitation Contribution : 45.2772 %
|
||
|
||
||T1||/||T2|| : 1.0994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.705483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.222758 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.222758 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.459935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8992
|
||
|
||
Printed all single excitations greater than 0.147950
|
||
|
||
Printed all double excitations greater than 0.134577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.5709 %
|
||
|
||
Double Excitation Contribution : 43.4291 %
|
||
|
||
||T1||/||T2|| : 1.1413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.734859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.214822 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.214822 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.468386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9229
|
||
|
||
Printed all single excitations greater than 0.150427
|
||
|
||
Printed all double excitations greater than 0.131802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.9561 %
|
||
|
||
Double Excitation Contribution : 35.0439 %
|
||
|
||
||T1||/||T2|| : 1.3615
|
||
|
||
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 | 82 | | -0.564100 |
|
||
| 3 3 | 1 1 | 97 | | 0.564100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.148102 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.148102 |
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.312804 |
|
||
| 6 6 1 1 | 2 1 3 3 | 34 33 | 44298 | 0.130097 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.312804 |
|
||
| 7 7 1 1 | 2 1 3 3 | 34 33 | 50853 | -0.130097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.161191
|
||
|
||
Printed all double excitations greater than 0.118396
|
||
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= 0.644728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568443 15.468114
|
||
2 0.581044 15.811014
|
||
3 0.645071 17.553283
|
||
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= 0.645071
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568438 15.467985
|
||
2 0.581040 15.810901
|
||
3 0.645067 17.553161
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.830804164721386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.1437 %
|
||
|
||
Double Excitation Contribution : 43.8563 %
|
||
|
||
||T1||/||T2|| : 1.1314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.715592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.218475 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.218475 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.450665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9004
|
||
|
||
Printed all single excitations greater than 0.149858
|
||
|
||
Printed all double excitations greater than 0.132448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.0904 %
|
||
|
||
Double Excitation Contribution : 44.9096 %
|
||
|
||
||T1||/||T2|| : 1.1076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.724533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.219456 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.219456 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.477861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9217
|
||
|
||
Printed all single excitations greater than 0.148446
|
||
|
||
Printed all double excitations greater than 0.134029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.1888 %
|
||
|
||
Double Excitation Contribution : 31.8112 %
|
||
|
||
||T1||/||T2|| : 1.4641
|
||
|
||
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 | 82 | | -0.578269 |
|
||
| 3 3 | 1 1 | 97 | | 0.578269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.148731 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.148731 |
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.290777 |
|
||
| 6 6 1 1 | 2 1 3 3 | 34 33 | 44298 | 0.121263 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.290777 |
|
||
| 7 7 1 1 | 2 1 3 3 | 34 33 | 50853 | -0.121263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.165153
|
||
|
||
Printed all double excitations greater than 0.112803
|
||
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= 0.581040
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569382 15.493684
|
||
2 0.581978 15.836418
|
||
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= 0.581978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569371 15.493380
|
||
2 0.581965 15.836084
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.893905553386958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.9273 %
|
||
|
||
Double Excitation Contribution : 39.0727 %
|
||
|
||
||T1||/||T2|| : 1.2487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.748696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.203380 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.203380 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.418155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9045
|
||
|
||
Printed all single excitations greater than 0.156112
|
||
|
||
Printed all double excitations greater than 0.125016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.8307 %
|
||
|
||
Double Excitation Contribution : 50.1693 %
|
||
|
||
||T1||/||T2|| : 0.9966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.686362 |
|
||
| 1 1 | 2 3 | 56 | | -0.141384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.235198 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.235198 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.509909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9283
|
||
|
||
Printed all single excitations greater than 0.141182
|
||
|
||
Printed all double excitations greater than 0.141661
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.569371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569542 15.498017
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.569542
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569540 15.497972
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.906330960896938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.8227 %
|
||
|
||
Double Excitation Contribution : 38.1773 %
|
||
|
||
||T1||/||T2|| : 1.2725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.754761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.200436 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.200436 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.411805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9053
|
||
|
||
Printed all single excitations greater than 0.157255
|
||
|
||
Printed all double excitations greater than 0.123576
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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= 0.668031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5393325765 14.6759859566
|
||
2 0.6367947356 17.3280662143
|
||
3 0.6608631907 17.9830021912
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.936538389346765
|
||
@@ 1 2 -108.839076230231285
|
||
@@ 1 3 -108.815007775210574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4769 % / 1.5875 %
|
||
|
||
||T1||/||T2|| : 6.8878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.956612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051855 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
|
||
Printed all single excitations greater than 0.197925
|
||
|
||
|
||
Printed all double excitations greater than 0.028736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1443 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8923 % / 0.9633 %
|
||
|
||
||T1||/||T2|| : 7.2725
|
||
|
||
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 | 82 | | 0.674464 |
|
||
| 3 3 | 1 1 | 97 | | 0.674464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.033739 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.061195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
|
||
Printed all single excitations greater than 0.198136
|
||
|
||
|
||
Printed all double excitations greater than 0.027245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3606 % / 1.9108 %
|
||
|
||
||T1||/||T2|| : 6.5595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.860098 |
|
||
| 5 5 | 1 2 | 140 | | 0.436349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.040813 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.040813 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.039226 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.039226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.197716
|
||
|
||
|
||
Printed all double excitations greater than 0.030142
|
||
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= 0.660863
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539350 14.676448
|
||
2 0.636829 17.329001
|
||
3 0.660867 17.983117
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.815003566891065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4765 % / 1.5866 %
|
||
|
||
||T1||/||T2|| : 6.8899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.956627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051837 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
|
||
Printed all single excitations greater than 0.197926
|
||
|
||
|
||
Printed all double excitations greater than 0.028727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8923 % / 0.9633 %
|
||
|
||
||T1||/||T2|| : 7.2727
|
||
|
||
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 | 82 | | 0.674440 |
|
||
| 3 3 | 1 1 | 97 | | 0.674440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.033738 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.061191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
|
||
Printed all single excitations greater than 0.198136
|
||
|
||
|
||
Printed all double excitations greater than 0.027244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3606 % / 1.9107 %
|
||
|
||
||T1||/||T2|| : 6.5595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.860071 |
|
||
| 5 5 | 1 2 | 140 | | 0.436335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.040811 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.040811 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.039228 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.039228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.197716
|
||
|
||
|
||
Printed all double excitations greater than 0.030142
|
||
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= 0.636829
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539411 14.678119
|
||
2 0.637008 17.333881
|
||
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= 0.637008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539411 14.678123
|
||
2 0.637008 17.333859
|
||
|
||
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 -108.838863343525020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4754 % / 1.5833 %
|
||
|
||
||T1||/||T2|| : 6.8975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.956684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051769 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.197931
|
||
|
||
|
||
Printed all double excitations greater than 0.028696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8852 % / 0.9601 %
|
||
|
||
||T1||/||T2|| : 7.2933
|
||
|
||
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 | 82 | | 0.674419 |
|
||
| 3 3 | 1 1 | 97 | | 0.674419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.033674 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.060764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
|
||
Printed all single excitations greater than 0.198146
|
||
|
||
|
||
Printed all double excitations greater than 0.027168
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.539411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539671 14.685186
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.539671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539671 14.685190
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.936200147367700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9620 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4708 % / 1.5672 %
|
||
|
||
||T1||/||T2|| : 6.9331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.956891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051437 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
|
||
Printed all single excitations greater than 0.197952
|
||
|
||
|
||
Printed all double excitations greater than 0.028552
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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= 0.639758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4687179346 12.7544638048
|
||
2 0.5881532807 16.0044648962
|
||
3 0.6297085515 17.1352413364
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.007153031256180
|
||
@@ 2 2 -108.887717685141055
|
||
@@ 2 3 -108.846162414319792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.0104 %
|
||
|
||
Double Excitation Contribution : 29.9896 %
|
||
|
||
||T1||/||T2|| : 1.5279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.814494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.388768 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.192395 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.209717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.167344
|
||
|
||
Printed all double excitations greater than 0.109526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7559 %
|
||
|
||
Double Excitation Contribution : 5.2441 %
|
||
|
||
||T1||/||T2|| : 4.2508
|
||
|
||
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 | 46 | | 0.961982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077349 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056678 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194685
|
||
|
||
Printed all double excitations greater than 0.045800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.6464 %
|
||
|
||
Double Excitation Contribution : 14.3536 %
|
||
|
||
||T1||/||T2|| : 2.4427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.892970 |
|
||
| 6 5 | 1 2 | 97 | | 0.201741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.180247 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.082501 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.091219 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.093399 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.167901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.185091
|
||
|
||
Printed all double excitations greater than 0.075772
|
||
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= 0.629709
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.468804 12.756813
|
||
2 0.588239 16.006798
|
||
3 0.629773 17.136982
|
||
|
||
Converged root to diff. -0.000064 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.846098457534922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.0784 %
|
||
|
||
Double Excitation Contribution : 29.9216 %
|
||
|
||
||T1||/||T2|| : 1.5304
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.814900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.388273 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.192178 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.209360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.167426
|
||
|
||
Printed all double excitations greater than 0.109401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7604 %
|
||
|
||
Double Excitation Contribution : 5.2396 %
|
||
|
||
||T1||/||T2|| : 4.2527
|
||
|
||
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 | 46 | | 0.961997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077303 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056638 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194690
|
||
|
||
Printed all double excitations greater than 0.045781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7797 %
|
||
|
||
Double Excitation Contribution : 14.2203 %
|
||
|
||
||T1||/||T2|| : 2.4561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.894076 |
|
||
| 6 5 | 1 2 | 97 | | 0.200186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.178838 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.082190 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.091303 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.093503 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.165849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.185235
|
||
|
||
Printed all double excitations greater than 0.075420
|
||
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= 0.588239
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.469154 12.766329
|
||
2 0.588581 16.016095
|
||
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= 0.588581
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.469151 12.766253
|
||
2 0.588578 16.016028
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.887292734580868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.3485 %
|
||
|
||
Double Excitation Contribution : 29.6515 %
|
||
|
||
||T1||/||T2|| : 1.5403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.816514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.386294 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.191259 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.207980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.167748
|
||
|
||
Printed all double excitations greater than 0.108906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7807 %
|
||
|
||
Double Excitation Contribution : 5.2193 %
|
||
|
||
||T1||/||T2|| : 4.2614
|
||
|
||
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 | 46 | | 0.962093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077117 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056469 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194711
|
||
|
||
Printed all double excitations greater than 0.045692
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.469151
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.470101 12.792091
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.470101
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.470094 12.791899
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -109.005777297540249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.0667 %
|
||
|
||
Double Excitation Contribution : 28.9333 %
|
||
|
||
||T1||/||T2|| : 1.5672
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.820793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.380990 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.188882 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.204218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
Printed all single excitations greater than 0.168602
|
||
|
||
Printed all double excitations greater than 0.107579
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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= 0.630428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3998056470 10.8792650702
|
||
2 0.5701499724 15.5145699570
|
||
3 0.5710182902 15.5381980853
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.076065318853722
|
||
@@ 2 2 -108.905720993439303
|
||
@@ 2 3 -108.904852675676537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4347 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3061 % / 3.2592 %
|
||
|
||
||T1||/||T2|| : 5.2008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.952205 |
|
||
| 6 5 | 2 2 | 98 | | 0.214338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047968 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.111133 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.067530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.196402
|
||
|
||
|
||
Printed all double excitations greater than 0.037764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.0426 %
|
||
|
||
Double Excitation Contribution (+/-): 4.7626 % / 19.1948 %
|
||
|
||
||T1||/||T2|| : 1.7816
|
||
|
||
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 | 46 | | 0.854104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.282069 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.198459 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.279141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.174405
|
||
|
||
|
||
Printed all double excitations greater than 0.097893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6333 % / 2.1815 %
|
||
|
||
||T1||/||T2|| : 5.8759
|
||
|
||
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 | 46 | | 0.938015 |
|
||
| 2 1 | 1 3 | 31 | | 0.225122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.064130 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.052360 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.063186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.197165
|
||
|
||
|
||
Printed all double excitations greater than 0.033555
|
||
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= 0.571018
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399991 10.884317
|
||
2 0.571211 15.543439
|
||
3 0.572385 15.575383
|
||
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= 0.572385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399994 10.884379
|
||
2 0.571200 15.543150
|
||
3 0.572352 15.574490
|
||
|
||
Converged root to diff. 0.000033 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.903518959305657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3046 % / 3.2197 %
|
||
|
||
||T1||/||T2|| : 5.2321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.952428 |
|
||
| 6 5 | 2 2 | 98 | | 0.214293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047766 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.110218 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.066823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.196444
|
||
|
||
|
||
Printed all double excitations greater than 0.037546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8873 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4372 % / 1.6755 %
|
||
|
||
||T1||/||T2|| : 6.8068
|
||
|
||
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 | 46 | | 0.960528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.050826 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030760 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.050393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.197876
|
||
|
||
|
||
Printed all double excitations greater than 0.029070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.9188 %
|
||
|
||
Double Excitation Contribution (+/-): 7.3656 % / 28.7155 %
|
||
|
||
||T1||/||T2|| : 1.3310
|
||
|
||
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 | 46 | | 0.656316 |
|
||
| 2 1 | 1 3 | 31 | | 0.414092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.343403 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.250660 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.340261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
|
||
Printed all single excitations greater than 0.159899
|
||
|
||
|
||
Printed all double excitations greater than 0.120135
|
||
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= 0.571200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399992 10.884323
|
||
2 0.571207 15.543325
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.904664278087409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3046 % / 3.2197 %
|
||
|
||
||T1||/||T2|| : 5.2321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.952428 |
|
||
| 6 5 | 2 2 | 98 | | 0.214293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047766 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.110218 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.066823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.196444
|
||
|
||
|
||
Printed all double excitations greater than 0.037546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8873 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4372 % / 1.6755 %
|
||
|
||
||T1||/||T2|| : 6.8068
|
||
|
||
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 | 46 | | 0.960528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.050826 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030760 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.050393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.197876
|
||
|
||
|
||
Printed all double excitations greater than 0.029070
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.399992
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400497 10.898085
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.400497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400498 10.898104
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -109.075373010683322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3008 % / 3.1186 %
|
||
|
||
||T1||/||T2|| : 5.3145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.953010 |
|
||
| 6 5 | 2 2 | 98 | | 0.214119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047234 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.107862 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.064984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.196551
|
||
|
||
|
||
Printed all double excitations greater than 0.036984
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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= 0.639758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4687179346 12.7544638048
|
||
2 0.5881532807 16.0044648962
|
||
3 0.6297085515 17.1352413364
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.007153031256195
|
||
@@ 3 2 -108.887717685141041
|
||
@@ 3 3 -108.846162414320062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.0104 %
|
||
|
||
Double Excitation Contribution : 29.9896 %
|
||
|
||
||T1||/||T2|| : 1.5279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.814494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.192395 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.388768 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.209717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.167344
|
||
|
||
Printed all double excitations greater than 0.109526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7559 %
|
||
|
||
Double Excitation Contribution : 5.2441 %
|
||
|
||
||T1||/||T2|| : 4.2508
|
||
|
||
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 | 54 | | 0.961982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056678 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077349 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194685
|
||
|
||
Printed all double excitations greater than 0.045800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.6464 %
|
||
|
||
Double Excitation Contribution : 14.3536 %
|
||
|
||
||T1||/||T2|| : 2.4427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.892970 |
|
||
| 7 5 | 1 2 | 97 | | 0.201741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.082501 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.180247 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.093399 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.091219 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.167901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.185091
|
||
|
||
Printed all double excitations greater than 0.075772
|
||
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= 0.629709
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.468804 12.756813
|
||
2 0.588239 16.006798
|
||
3 0.629773 17.136982
|
||
|
||
Converged root to diff. -0.000064 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.846098457535206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.0784 %
|
||
|
||
Double Excitation Contribution : 29.9216 %
|
||
|
||
||T1||/||T2|| : 1.5304
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.814900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.192178 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.388273 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.209360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.167426
|
||
|
||
Printed all double excitations greater than 0.109401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7604 %
|
||
|
||
Double Excitation Contribution : 5.2396 %
|
||
|
||
||T1||/||T2|| : 4.2527
|
||
|
||
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 | 54 | | 0.961997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056638 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077303 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194690
|
||
|
||
Printed all double excitations greater than 0.045781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7797 %
|
||
|
||
Double Excitation Contribution : 14.2203 %
|
||
|
||
||T1||/||T2|| : 2.4561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.894076 |
|
||
| 7 5 | 1 2 | 97 | | 0.200186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.082190 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.178838 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.093503 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.091303 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.165849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.185235
|
||
|
||
Printed all double excitations greater than 0.075420
|
||
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= 0.588239
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.469154 12.766329
|
||
2 0.588581 16.016095
|
||
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= 0.588581
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.469151 12.766253
|
||
2 0.588578 16.016028
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.887292734580853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.3485 %
|
||
|
||
Double Excitation Contribution : 29.6515 %
|
||
|
||
||T1||/||T2|| : 1.5403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.816514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.191259 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.386294 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.207980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.167748
|
||
|
||
Printed all double excitations greater than 0.108906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7807 %
|
||
|
||
Double Excitation Contribution : 5.2193 %
|
||
|
||
||T1||/||T2|| : 4.2614
|
||
|
||
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 | 54 | | 0.962093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056469 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077117 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194711
|
||
|
||
Printed all double excitations greater than 0.045692
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.469151
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.470101 12.792091
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.470101
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.470094 12.791899
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -109.005777297540263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.0667 %
|
||
|
||
Double Excitation Contribution : 28.9333 %
|
||
|
||
||T1||/||T2|| : 1.5672
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.820793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.188882 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.380990 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.204218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
Printed all single excitations greater than 0.168602
|
||
|
||
Printed all double excitations greater than 0.107579
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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= 0.630428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3998056470 10.8792650702
|
||
2 0.5701499724 15.5145699570
|
||
3 0.5710182902 15.5381980853
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.076065318853736
|
||
@@ 3 2 -108.905720993439317
|
||
@@ 3 3 -108.904852675676537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4347 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3061 % / 3.2592 %
|
||
|
||
||T1||/||T2|| : 5.2008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.952205 |
|
||
| 7 5 | 2 2 | 98 | | 0.214338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.111133 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047968 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.067530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.196402
|
||
|
||
|
||
Printed all double excitations greater than 0.037764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.0426 %
|
||
|
||
Double Excitation Contribution (+/-): 4.7626 % / 19.1948 %
|
||
|
||
||T1||/||T2|| : 1.7816
|
||
|
||
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 | 54 | | 0.854104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.282069 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.198459 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.279141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.174405
|
||
|
||
|
||
Printed all double excitations greater than 0.097893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6333 % / 2.1815 %
|
||
|
||
||T1||/||T2|| : 5.8759
|
||
|
||
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 | 54 | | 0.938015 |
|
||
| 3 1 | 1 3 | 31 | | 0.225122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.064130 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.052360 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.063186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.197165
|
||
|
||
|
||
Printed all double excitations greater than 0.033555
|
||
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= 0.571018
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399991 10.884317
|
||
2 0.571211 15.543439
|
||
3 0.572385 15.575383
|
||
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= 0.572385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399994 10.884379
|
||
2 0.571200 15.543150
|
||
3 0.572352 15.574490
|
||
|
||
Converged root to diff. 0.000033 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.903518959305686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3046 % / 3.2197 %
|
||
|
||
||T1||/||T2|| : 5.2321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.952428 |
|
||
| 7 5 | 2 2 | 98 | | 0.214293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.110218 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047766 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.066823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.196444
|
||
|
||
|
||
Printed all double excitations greater than 0.037546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8873 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4372 % / 1.6755 %
|
||
|
||
||T1||/||T2|| : 6.8068
|
||
|
||
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 | 54 | | 0.960528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.050826 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030760 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.050393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.197876
|
||
|
||
|
||
Printed all double excitations greater than 0.029070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.9188 %
|
||
|
||
Double Excitation Contribution (+/-): 7.3656 % / 28.7155 %
|
||
|
||
||T1||/||T2|| : 1.3310
|
||
|
||
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 | 54 | | 0.656316 |
|
||
| 3 1 | 1 3 | 31 | | 0.414092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.343403 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.250660 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.340261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
|
||
Printed all single excitations greater than 0.159899
|
||
|
||
|
||
Printed all double excitations greater than 0.120135
|
||
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= 0.571200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399992 10.884323
|
||
2 0.571207 15.543325
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.904664278087395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3046 % / 3.2197 %
|
||
|
||
||T1||/||T2|| : 5.2321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.952428 |
|
||
| 7 5 | 2 2 | 98 | | 0.214293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.110218 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047766 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.066823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.196444
|
||
|
||
|
||
Printed all double excitations greater than 0.037546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8873 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4372 % / 1.6755 %
|
||
|
||
||T1||/||T2|| : 6.8068
|
||
|
||
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 | 54 | | 0.960528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.050826 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030760 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.050393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.197876
|
||
|
||
|
||
Printed all double excitations greater than 0.029070
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.399992
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400497 10.898085
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.400497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400498 10.898104
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -109.075373010683336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3008 % / 3.1186 %
|
||
|
||
||T1||/||T2|| : 5.3145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.953010 |
|
||
| 7 5 | 2 2 | 98 | | 0.214119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.107862 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047234 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.064984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.196551
|
||
|
||
|
||
Printed all double excitations greater than 0.036984
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
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= 0.773517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6418534066 17.4657196533
|
||
2 0.6480753635 17.6350277138
|
||
3 0.6539179996 17.7940139281
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.834017559272127
|
||
@@ 4 2 -108.827795602344366
|
||
@@ 4 3 -108.821952966297133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.4387 %
|
||
|
||
Double Excitation Contribution : 74.5613 %
|
||
|
||
||T1||/||T2|| : 0.5841
|
||
|
||
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 | 40 | | -0.350489 |
|
||
| 3 2 | 1 1 | 25 | | -0.350489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.199954 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.749984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9209
|
||
|
||
Printed all single excitations greater than 0.100874
|
||
|
||
Printed all double excitations greater than 0.172698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.2194 %
|
||
|
||
Double Excitation Contribution : 44.7806 %
|
||
|
||
||T1||/||T2|| : 1.1105
|
||
|
||
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 | 40 | | 0.521547 |
|
||
| 3 2 | 1 1 | 25 | | 0.521547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.183571 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.539162 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.154478 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.154478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.148619
|
||
|
||
Printed all double excitations greater than 0.133837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0138 %
|
||
|
||
Double Excitation Contribution : 11.9862 %
|
||
|
||
||T1||/||T2|| : 2.7098
|
||
|
||
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 | 40 | | -0.659477 |
|
||
| 3 2 | 1 1 | 25 | | 0.659477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.120104 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.120104 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.120104 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.120104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.187631
|
||
|
||
Printed all double excitations greater than 0.069242
|
||
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= 0.653918
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644901 17.548637
|
||
2 0.651063 17.716319
|
||
3 0.654959 17.822337
|
||
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= 0.654959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644881 17.548111
|
||
2 0.651033 17.715502
|
||
3 0.654951 17.822121
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.820920035317187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.3591 %
|
||
|
||
Double Excitation Contribution : 46.6409 %
|
||
|
||
||T1||/||T2|| : 1.0696
|
||
|
||
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 | 40 | | -0.511392 |
|
||
| 3 2 | 1 1 | 25 | | -0.511392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.543314 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.152699 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.152699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9300
|
||
|
||
Printed all single excitations greater than 0.146095
|
||
|
||
Printed all double excitations greater than 0.136588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.5901 %
|
||
|
||
Double Excitation Contribution : 71.4099 %
|
||
|
||
||T1||/||T2|| : 0.6327
|
||
|
||
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 | 40 | | 0.373589 |
|
||
| 3 2 | 1 1 | 25 | | 0.373589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.238810 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.739578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9398
|
||
|
||
Printed all single excitations greater than 0.106940
|
||
|
||
Printed all double excitations greater than 0.169009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4160 %
|
||
|
||
Double Excitation Contribution : 11.5840 %
|
||
|
||
||T1||/||T2|| : 2.7627
|
||
|
||
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 | 40 | | -0.660997 |
|
||
| 3 2 | 1 1 | 25 | | 0.660997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.116773 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.116773 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.116773 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.116773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.188060
|
||
|
||
Printed all double excitations greater than 0.068071
|
||
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= 0.651033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644953 17.550068
|
||
2 0.651147 17.718620
|
||
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= 0.651147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644951 17.550011
|
||
2 0.651144 17.718530
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.824726956434105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.1803 %
|
||
|
||
Double Excitation Contribution : 45.8197 %
|
||
|
||
||T1||/||T2|| : 1.0874
|
||
|
||
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 | 40 | | -0.515371 |
|
||
| 3 2 | 1 1 | 25 | | -0.515371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.536057 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.152528 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.152528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9301
|
||
|
||
Printed all single excitations greater than 0.147215
|
||
|
||
Printed all double excitations greater than 0.135380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.8637 %
|
||
|
||
Double Excitation Contribution : 72.1363 %
|
||
|
||
||T1||/||T2|| : 0.6215
|
||
|
||
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 | 40 | | 0.368716 |
|
||
| 3 2 | 1 1 | 25 | | 0.368716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.239991 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.744212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9399
|
||
|
||
Printed all single excitations greater than 0.105572
|
||
|
||
Printed all double excitations greater than 0.169866
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.644951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.645067 17.553166
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.645067
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.645065 17.553108
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.830806092863938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.4144 %
|
||
|
||
Double Excitation Contribution : 44.5856 %
|
||
|
||
||T1||/||T2|| : 1.1148
|
||
|
||
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 | 40 | | -0.521292 |
|
||
| 3 2 | 1 1 | 25 | | -0.521292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.525139 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.151828 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.151828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9302
|
||
|
||
Printed all single excitations greater than 0.148882
|
||
|
||
Printed all double excitations greater than 0.133545
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
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= 0.677827
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5775894228 15.7170076987
|
||
2 0.6170709331 16.7913542460
|
||
3 0.6336621080 17.2428230809
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.898281543091628
|
||
@@ 4 2 -108.858800032743588
|
||
@@ 4 3 -108.842208857836383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7348 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0967 % / 96.1685 %
|
||
|
||
||T1||/||T2|| : 0.1970
|
||
|
||
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 | 40 | | -0.133311 |
|
||
| 3 2 | 1 1 | 25 | | -0.133311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.473105 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.442576 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.473105 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.442576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9354
|
||
|
||
|
||
Printed all single excitations greater than 0.038651
|
||
|
||
|
||
Printed all double excitations greater than 0.196230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.0486 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4816 % / 91.4699 %
|
||
|
||
||T1||/||T2|| : 0.2959
|
||
|
||
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 | 40 | | 0.198413 |
|
||
| 3 2 | 1 1 | 25 | | -0.198413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.688172 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.280994 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.283333 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.280994 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.283333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9332
|
||
|
||
|
||
Printed all single excitations greater than 0.056740
|
||
|
||
|
||
Printed all double excitations greater than 0.191783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.6205 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4391 % / 58.9404 %
|
||
|
||
||T1||/||T2|| : 0.8271
|
||
|
||
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 | 40 | | -0.446222 |
|
||
| 3 2 | 1 1 | 25 | | 0.446222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.181200 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.378939 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.339809 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.233573 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.339809 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.233573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
|
||
Printed all single excitations greater than 0.127468
|
||
|
||
|
||
Printed all double excitations greater than 0.154116
|
||
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= 0.633662
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578769 15.749095
|
||
2 0.618876 16.840480
|
||
3 0.634807 17.273971
|
||
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= 0.634807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578739 15.748294
|
||
2 0.618831 16.839252
|
||
3 0.634785 17.273379
|
||
|
||
Converged root to diff. 0.000022 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.841085961234526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8290 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0968 % / 96.0742 %
|
||
|
||
||T1||/||T2|| : 0.1995
|
||
|
||
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 | 40 | | -0.135032 |
|
||
| 3 2 | 1 1 | 25 | | -0.135032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.472849 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.442257 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.472849 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.442257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9353
|
||
|
||
|
||
Printed all single excitations greater than 0.039136
|
||
|
||
|
||
Printed all double excitations greater than 0.196134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.9208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4748 % / 90.6044 %
|
||
|
||
||T1||/||T2|| : 0.3130
|
||
|
||
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 | 40 | | 0.208922 |
|
||
| 3 2 | 1 1 | 25 | | -0.208922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.677873 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.285273 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.284692 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.285273 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.284692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9336
|
||
|
||
|
||
Printed all single excitations greater than 0.059736
|
||
|
||
|
||
Printed all double excitations greater than 0.190871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.1074 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4402 % / 57.4524 %
|
||
|
||
||T1||/||T2|| : 0.8528
|
||
|
||
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 | 40 | | -0.454402 |
|
||
| 3 2 | 1 1 | 25 | | 0.454402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.180157 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.382009 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.333352 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.226272 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.333352 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.226272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.129780
|
||
|
||
|
||
Printed all double excitations greater than 0.152174
|
||
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= 0.618831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579157 15.759676
|
||
2 0.619467 16.856544
|
||
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= 0.619467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579141 15.759235
|
||
2 0.619443 16.855912
|
||
|
||
Converged root to diff. 0.000023 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.856427564683912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0969 % / 96.0424 %
|
||
|
||
||T1||/||T2|| : 0.2004
|
||
|
||
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 | 40 | | -0.135605 |
|
||
| 3 2 | 1 1 | 25 | | -0.135605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.472792 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.442117 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.472792 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.442117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9353
|
||
|
||
|
||
Printed all single excitations greater than 0.039298
|
||
|
||
|
||
Printed all double excitations greater than 0.196101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.2645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4721 % / 90.2634 %
|
||
|
||
||T1||/||T2|| : 0.3195
|
||
|
||
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 | 40 | | 0.212921 |
|
||
| 3 2 | 1 1 | 25 | | -0.212921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.673819 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.286902 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.285270 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.286902 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.285270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9339
|
||
|
||
|
||
Printed all single excitations greater than 0.060875
|
||
|
||
|
||
Printed all double excitations greater than 0.190510
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.579141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.580182 15.787544
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.580182
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.580156 15.786840
|
||
|
||
Converged root to diff. 0.000026 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.895715269796838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0970 % / 95.9547 %
|
||
|
||
||T1||/||T2|| : 0.2027
|
||
|
||
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 | 40 | | -0.137178 |
|
||
| 3 2 | 1 1 | 25 | | -0.137178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.472563 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.441823 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.472563 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.441823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9352
|
||
|
||
|
||
Printed all single excitations greater than 0.039741
|
||
|
||
|
||
Printed all double excitations greater than 0.196012
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
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= 0.596901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3339406522 9.0869873894
|
||
2 0.5034667231 13.7000264395
|
||
3 0.5892289626 16.0337356901
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.141930313700101
|
||
@@ 5 2 -108.972404242754180
|
||
@@ 5 3 -108.886642003224750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8372 %
|
||
|
||
Double Excitation Contribution : 4.1628 %
|
||
|
||
||T1||/||T2|| : 4.7982
|
||
|
||
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 | 85 | | -0.678810 |
|
||
| 7 3 | 1 1 | 101 | | 0.678810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.067368 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.047035 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.067368 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.047035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.195793
|
||
|
||
Printed all double excitations greater than 0.040806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8510 %
|
||
|
||
Double Excitation Contribution : 4.1490 %
|
||
|
||
||T1||/||T2|| : 4.8065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.217197 |
|
||
| 6 2 | 1 1 | 85 | | 0.648476 |
|
||
| 7 3 | 1 1 | 101 | | 0.648476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.053424 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.048918 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.053424 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.048918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.195807
|
||
|
||
Printed all double excitations greater than 0.040738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3831 %
|
||
|
||
Double Excitation Contribution : 7.6169 %
|
||
|
||
||T1||/||T2|| : 3.4826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.943213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.079557 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.056663 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.099894 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.099894 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.056690 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.056690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.192232
|
||
|
||
Printed all double excitations greater than 0.055198
|
||
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= 0.589229
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.334002 9.088670
|
||
2 0.503623 13.704270
|
||
3 0.589252 16.034371
|
||
|
||
Converged root to diff. -0.000023 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.886618645111199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8372 %
|
||
|
||
Double Excitation Contribution : 4.1628 %
|
||
|
||
||T1||/||T2|| : 4.7982
|
||
|
||
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 | 85 | | -0.678810 |
|
||
| 7 3 | 1 1 | 101 | | 0.678810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.067368 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.047035 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.067368 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.047035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.195793
|
||
|
||
Printed all double excitations greater than 0.040806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8521 %
|
||
|
||
Double Excitation Contribution : 4.1479 %
|
||
|
||
||T1||/||T2|| : 4.8071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.217340 |
|
||
| 6 2 | 1 1 | 85 | | 0.648436 |
|
||
| 7 3 | 1 1 | 101 | | 0.648436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.053395 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.048905 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.053395 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.048905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.195808
|
||
|
||
Printed all double excitations greater than 0.040733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3886 %
|
||
|
||
Double Excitation Contribution : 7.6114 %
|
||
|
||
||T1||/||T2|| : 3.4840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.943245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.079514 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.056634 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.099852 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.099852 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.056674 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.056674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.192238
|
||
|
||
Printed all double excitations greater than 0.055178
|
||
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= 0.503623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.334702 9.107697
|
||
2 0.505261 13.748854
|
||
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= 0.505261
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.334689 9.107364
|
||
2 0.505233 13.748095
|
||
|
||
Converged root to diff. 0.000028 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.970637766374921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8554 %
|
||
|
||
Double Excitation Contribution : 4.1446 %
|
||
|
||
||T1||/||T2|| : 4.8091
|
||
|
||
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 | 85 | | -0.678830 |
|
||
| 7 3 | 1 1 | 101 | | 0.678830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.066823 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.046888 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.066823 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.046888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.195811
|
||
|
||
Printed all double excitations greater than 0.040717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8574 %
|
||
|
||
Double Excitation Contribution : 4.1426 %
|
||
|
||
||T1||/||T2|| : 4.8103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.219538 |
|
||
| 6 2 | 1 1 | 85 | | 0.647871 |
|
||
| 7 3 | 1 1 | 101 | | 0.647871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.053025 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.048797 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.053025 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.048797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.195814
|
||
|
||
Printed all double excitations greater than 0.040707
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.334689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.335938 9.141348
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.335938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.335930 9.141127
|
||
|
||
Converged root to diff. 0.000008 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.139940735938040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8849 %
|
||
|
||
Double Excitation Contribution : 4.1151 %
|
||
|
||
||T1||/||T2|| : 4.8271
|
||
|
||
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 | 85 | | -0.678865 |
|
||
| 7 3 | 1 1 | 101 | | 0.678865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.065945 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.046650 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.065945 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.046650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.195842
|
||
|
||
Printed all double excitations greater than 0.040571
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
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= 0.575154
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2366747129 6.4402465446
|
||
2 0.2804270992 7.6308095382
|
||
3 0.5676539975 15.4466510243
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.239196252998610
|
||
@@ 5 2 -109.195443866702661
|
||
@@ 5 3 -108.908216968367597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3320 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1691 % / 0.4989 %
|
||
|
||
||T1||/||T2|| : 12.1944
|
||
|
||
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 | 85 | | 0.679518 |
|
||
| 7 3 | 1 1 | 101 | | 0.679518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003329 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004299 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003547 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004299 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003547 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003329 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005678 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008233 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005087 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004122 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004449 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003448 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003823 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010960 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003472 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005652 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003342 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003448 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004122 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004449 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003823 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003472 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005652 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003342 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003885 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008233 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009331 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004168 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005087 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005127 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010960 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005678 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006710 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005629 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003415 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004294 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009932 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003319 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004627 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004767 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009932 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004627 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004767 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007616 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004115 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005326 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004045 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004190 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003565 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004329 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004061 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004603 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007616 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003657 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004115 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009091 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004060 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005038 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003410 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004071 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011774 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004277 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010349 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006803 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006679 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003799 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010349 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006803 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004229 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004294 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009932 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004627 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004767 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009932 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003319 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004627 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004767 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005326 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004045 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004190 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003565 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004329 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007616 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004115 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004061 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004603 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007616 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003657 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004115 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010349 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006803 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005038 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003410 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006679 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003799 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009091 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004060 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004071 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011774 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004277 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010349 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006803 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004229 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003448 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003448 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009331 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004168 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005127 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006710 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005629 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003885 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.199331
|
||
|
||
|
||
Printed all double excitations greater than 0.003269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1177 % / 0.5935 %
|
||
|
||
||T1||/||T2|| : 11.8156
|
||
|
||
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 | 85 | | 0.684032 |
|
||
| 7 3 | 1 1 | 101 | | -0.684032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004344 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003493 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004344 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003493 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005388 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004323 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012292 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005904 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006751 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005001 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009266 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007165 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004192 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.005035 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004209 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003800 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004154 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003602 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010772 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003472 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005384 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005001 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004192 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.003602 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003472 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005384 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.005035 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003800 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004154 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005701 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004323 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004177 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012292 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004934 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005904 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006751 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010772 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005388 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009266 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007165 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004209 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004379 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010077 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004874 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004798 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004271 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004906 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004167 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004312 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003677 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004202 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004549 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004475 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007421 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003671 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004068 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009396 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004079 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004995 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005544 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004511 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.012129 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004296 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010214 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006736 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003385 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004228 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004379 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004271 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010077 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004874 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004798 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004906 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004167 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004312 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003677 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004202 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004549 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004475 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007421 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003671 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004068 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003385 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004995 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005544 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009396 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004079 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004511 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.012129 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004296 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010214 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006736 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004228 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004693 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005438 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.003427 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004420 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005843 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005728 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004319 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006189 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004270 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004693 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005438 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.003427 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004420 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005701 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005843 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004177 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004934 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005728 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004319 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006189 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.199288
|
||
|
||
|
||
Printed all double excitations greater than 0.003373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4331 % / 1.8328 %
|
||
|
||
||T1||/||T2|| : 6.5675
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.948555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.048076 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.048076 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.030946 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.030946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.197721
|
||
|
||
|
||
Printed all double excitations greater than 0.030106
|
||
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= 0.567654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.236698 6.440889
|
||
2 0.280467 7.631886
|
||
3 0.567675 15.447213
|
||
|
||
Converged root to diff. -0.000021 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.908196312831237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3320 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1691 % / 0.4989 %
|
||
|
||
||T1||/||T2|| : 12.1945
|
||
|
||
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 | 85 | | 0.679517 |
|
||
| 7 3 | 1 1 | 101 | | 0.679517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003329 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004299 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003547 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004299 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003547 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003329 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005678 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008234 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005087 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004122 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004450 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003448 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003822 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010960 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003472 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005652 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003342 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003448 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004122 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004450 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003822 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003472 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005652 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003342 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003885 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008234 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009331 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004168 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005087 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005127 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010960 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005678 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006710 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005629 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003415 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004294 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009932 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003319 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004627 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004767 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009932 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004627 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004767 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007616 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004115 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005326 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004045 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004190 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003565 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004329 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004061 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004602 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007616 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003657 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004115 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009090 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004059 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005038 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003410 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004071 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011774 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004277 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010349 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006803 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006679 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003799 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010349 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006803 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004229 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004294 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009932 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004627 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004767 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009932 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003319 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004627 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004767 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005326 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004045 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004190 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003565 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004329 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007616 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004115 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004061 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004602 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007616 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003657 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004115 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010349 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006803 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005038 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003410 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006679 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003799 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009090 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004059 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004071 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011774 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004277 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010349 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006803 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004229 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003448 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003448 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009331 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004168 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005127 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006710 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005629 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003885 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.199331
|
||
|
||
|
||
Printed all double excitations greater than 0.003269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1177 % / 0.5935 %
|
||
|
||
||T1||/||T2|| : 11.8156
|
||
|
||
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 | 85 | | 0.684032 |
|
||
| 7 3 | 1 1 | 101 | | -0.684032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004344 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003493 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004344 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003493 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005388 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004323 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012292 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005904 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006751 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005001 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009266 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007165 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004192 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.005035 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004209 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003800 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004154 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003602 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010772 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003472 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005384 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005001 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004192 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.003602 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003472 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005384 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.005035 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003800 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004154 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005701 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004323 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004177 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012292 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004934 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005904 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006751 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010772 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005388 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009266 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007165 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004209 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004379 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010077 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004874 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004798 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004271 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004906 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004167 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004312 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003677 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004202 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004549 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004475 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007421 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003671 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004068 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009396 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004079 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004995 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005544 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004511 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.012129 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004296 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010214 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006736 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003385 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004228 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004379 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004271 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010077 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004874 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004798 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004906 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004167 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004312 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003677 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004202 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004549 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004475 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007421 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003671 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004068 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003385 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004995 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005544 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009396 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004079 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004511 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.012129 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004296 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010214 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006736 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004228 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004693 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005438 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.003427 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004420 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005843 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005728 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004319 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006189 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004270 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004693 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005438 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.003427 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004420 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005701 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005843 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004177 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004934 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005728 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004319 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006189 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.199288
|
||
|
||
|
||
Printed all double excitations greater than 0.003373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4328 % / 1.8316 %
|
||
|
||
||T1||/||T2|| : 6.5698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.948575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.048054 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.048054 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.030938 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.030938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.197723
|
||
|
||
|
||
Printed all double excitations greater than 0.030096
|
||
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= 0.280467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.237674 6.467444
|
||
2 0.281965 7.672659
|
||
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= 0.281965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.237670 6.467341
|
||
2 0.281959 7.672490
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.193912154113661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3377 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1681 % / 0.4942 %
|
||
|
||
||T1||/||T2|| : 12.2470
|
||
|
||
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 | 85 | | 0.679365 |
|
||
| 7 3 | 1 1 | 101 | | 0.679365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003338 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004287 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003547 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004287 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003547 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003338 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005630 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008108 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005035 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004060 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004422 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003440 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003722 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010832 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003423 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005587 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003324 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003440 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004060 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004422 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003722 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003423 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005587 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003324 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003866 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008108 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009334 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004205 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005035 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005151 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010832 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005630 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006643 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005596 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003400 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004291 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009887 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003308 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004620 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004760 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009887 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004620 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004760 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007562 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004114 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005286 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004013 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004178 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003560 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004317 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004021 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004543 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007562 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003646 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004114 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008988 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004024 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005032 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003414 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003988 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011682 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004249 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010305 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006795 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006653 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003796 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010305 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006795 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004217 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004291 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009887 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004620 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004760 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009887 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003308 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004620 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004760 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005286 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004013 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004178 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003560 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004317 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007562 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004114 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004021 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004543 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007562 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003646 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004114 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010305 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006795 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005032 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003414 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006653 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003796 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008988 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004024 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003988 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011682 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004249 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010305 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006795 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004217 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003440 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003440 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009334 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004205 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005151 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006643 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005596 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003866 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.199337
|
||
|
||
|
||
Printed all double excitations greater than 0.003255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1164 % / 0.5900 %
|
||
|
||
||T1||/||T2|| : 11.8556
|
||
|
||
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 | 85 | | 0.683907 |
|
||
| 7 3 | 1 1 | 101 | | -0.683907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004338 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003493 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004338 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003493 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005335 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004445 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012359 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005998 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006810 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004936 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009204 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007146 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004157 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.005019 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004198 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003780 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004136 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003540 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010642 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003418 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005320 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004936 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004157 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.003540 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003418 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005320 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.005019 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003780 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004136 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005575 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004445 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004137 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012359 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004870 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005998 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006810 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010642 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005335 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009204 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007146 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004198 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004378 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010028 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004868 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004791 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004261 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004877 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004136 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004301 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003674 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004192 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004508 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004425 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007362 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003663 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004067 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009307 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004049 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004992 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005531 |
|
||
| 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | -0.003366 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004420 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.012046 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004271 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010161 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006726 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003377 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004213 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004378 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004261 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010028 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004868 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004791 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004877 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004136 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004301 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003674 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004192 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004508 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004425 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007362 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003663 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004067 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003377 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004992 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005531 |
|
||
| 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | 0.003366 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009307 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004049 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004420 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.012046 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004271 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010161 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006726 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004213 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004672 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005414 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.003423 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004386 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005783 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005722 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004295 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006160 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004263 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004672 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005414 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.003423 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004386 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005575 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005783 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004137 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004870 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005722 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004295 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006160 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.199292
|
||
|
||
|
||
Printed all double excitations greater than 0.003362
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.237670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.237810 6.471134
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.237810
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.237809 6.471125
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.238061486343497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1679 % / 0.4935 %
|
||
|
||
||T1||/||T2|| : 12.2551
|
||
|
||
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 | 85 | | 0.679357 |
|
||
| 7 3 | 1 1 | 101 | | 0.679357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003253 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003339 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004285 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003546 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004285 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003546 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003253 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003339 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005622 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008090 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005027 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004056 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004417 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003438 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003712 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010814 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003418 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005578 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003322 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003438 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004056 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004417 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003712 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003418 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005578 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003322 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003861 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008090 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009332 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004208 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005027 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005154 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010814 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005622 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006629 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005589 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003396 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004291 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009879 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003307 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004619 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004759 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009879 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004619 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004759 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007557 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004115 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005281 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004009 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004176 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003560 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004315 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004016 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004536 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007557 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003645 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004115 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008978 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004020 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005031 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003414 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003979 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011673 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004245 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010299 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006793 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006646 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003794 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010299 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006793 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004214 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004291 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009879 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004619 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004759 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009879 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003307 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004619 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004759 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005281 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004009 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004176 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003560 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004315 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007557 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004115 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004016 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004536 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007557 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003645 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004115 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010299 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006793 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005031 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003414 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006646 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003794 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008978 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004020 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003979 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011673 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004245 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010299 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006793 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004214 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003438 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003438 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009332 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004208 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005154 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006629 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005589 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003861 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.199337
|
||
|
||
|
||
Printed all double excitations greater than 0.003253
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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= 0.762235
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3112811548 8.4703911014
|
||
2 0.6263902109 17.0449446937
|
||
3 0.7503929086 20.4192297454
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.164589811037260
|
||
@@ 6 2 -108.849480754983759
|
||
@@ 6 3 -108.725478057229580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3110 %
|
||
|
||
Double Excitation Contribution : 7.6890 %
|
||
|
||
||T1||/||T2|| : 3.4649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.939338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056674 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.102507 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.161893 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.192157
|
||
|
||
Printed all double excitations greater than 0.055458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9269 %
|
||
|
||
Double Excitation Contribution : 6.0731 %
|
||
|
||
||T1||/||T2|| : 3.9327
|
||
|
||
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 | 49 | | 0.956675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.062499 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054428 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060835 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.055953 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.065139 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.050788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.193832
|
||
|
||
Printed all double excitations greater than 0.049287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.0982 %
|
||
|
||
Double Excitation Contribution : 21.9018 %
|
||
|
||
||T1||/||T2|| : 1.8883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.591170 |
|
||
| 6 1 | 1 2 | 17 | | -0.237326 |
|
||
| 6 1 | 2 3 | 34 | | 0.601679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.103028 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.295087 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.202320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.176746
|
||
|
||
Printed all double excitations greater than 0.093599
|
||
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= 0.750393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311321 8.471472
|
||
2 0.626499 17.047893
|
||
3 0.750507 20.422340
|
||
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= 0.750507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311321 8.471463
|
||
2 0.626498 17.047869
|
||
3 0.750506 20.422308
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.725364932774298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3207 %
|
||
|
||
Double Excitation Contribution : 7.6793 %
|
||
|
||
||T1||/||T2|| : 3.4673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.939388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056645 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.102421 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.161767 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.192167
|
||
|
||
Printed all double excitations greater than 0.055423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9334 %
|
||
|
||
Double Excitation Contribution : 6.0666 %
|
||
|
||
||T1||/||T2|| : 3.9349
|
||
|
||
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 | 49 | | 0.956708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.062473 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054370 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060783 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.055897 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.065105 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.050745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.193838
|
||
|
||
Printed all double excitations greater than 0.049261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.4224 %
|
||
|
||
Double Excitation Contribution : 21.5776 %
|
||
|
||
||T1||/||T2|| : 1.9064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.590803 |
|
||
| 6 1 | 1 2 | 17 | | -0.235433 |
|
||
| 6 1 | 2 3 | 34 | | 0.605406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.102114 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.292097 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.199935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.177113
|
||
|
||
Printed all double excitations greater than 0.092903
|
||
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= 0.626498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311725 8.482473
|
||
2 0.627553 17.076579
|
||
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= 0.627553
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311722 8.482396
|
||
2 0.627545 17.076377
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.848325653323030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4155 %
|
||
|
||
Double Excitation Contribution : 7.5845 %
|
||
|
||
||T1||/||T2|| : 3.4907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.939879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056383 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.101533 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.160537 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.192266
|
||
|
||
Printed all double excitations greater than 0.055080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0060 %
|
||
|
||
Double Excitation Contribution : 5.9940 %
|
||
|
||
||T1||/||T2|| : 3.9602
|
||
|
||
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 | 49 | | 0.957057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.062143 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.053573 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060239 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.055328 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.064779 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.050350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.193913
|
||
|
||
Printed all double excitations greater than 0.048965
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311722
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312678 8.508392
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.312678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312675 8.508332
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.163195508399070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6139 %
|
||
|
||
Double Excitation Contribution : 7.3861 %
|
||
|
||
||T1||/||T2|| : 3.5410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.940895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.055793 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.099693 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.157953 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.059318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.192472
|
||
|
||
Printed all double excitations greater than 0.054355
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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= 0.745656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2647277457 7.2036084003
|
||
2 0.6150599427 16.7366324121
|
||
3 0.7174936608 19.5239956731
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.211143220130538
|
||
@@ 6 2 -108.860811023198195
|
||
@@ 6 3 -108.758377305034529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3085 % / 1.3340 %
|
||
|
||
||T1||/||T2|| : 7.7385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.965562 |
|
||
| 6 1 | 2 3 | 34 | | 0.211505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.059008 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033559 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031918 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.026163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3474 % / 1.4447 %
|
||
|
||
||T1||/||T2|| : 7.4028
|
||
|
||
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 | 49 | | 0.964769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.030913 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029324 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030416 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.027680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.1365 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4136 % / 46.4499 %
|
||
|
||
||T1||/||T2|| : 0.8889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.561977 |
|
||
| 6 1 | 1 2 | 17 | | 0.191147 |
|
||
| 6 1 | 2 3 | 34 | | 0.241647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.413656 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.283744 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.450700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9303
|
||
|
||
|
||
Printed all single excitations greater than 0.132871
|
||
|
||
|
||
Printed all double excitations greater than 0.149484
|
||
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= 0.717494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264829 7.206359
|
||
2 0.615298 16.743103
|
||
3 0.718332 19.546819
|
||
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= 0.718332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264828 7.206326
|
||
2 0.615293 16.742971
|
||
3 0.718317 19.546401
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.757553912452110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3078 % / 1.3310 %
|
||
|
||
||T1||/||T2|| : 7.7475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.965578 |
|
||
| 6 1 | 2 3 | 34 | | 0.211527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.058913 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033526 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031856 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.026106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3464 % / 1.4401 %
|
||
|
||
||T1||/||T2|| : 7.4146
|
||
|
||
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 | 49 | | 0.964771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.030785 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029238 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030340 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.027610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.198205
|
||
|
||
|
||
Printed all double excitations greater than 0.026732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.6291 %
|
||
|
||
Double Excitation Contribution (+/-): 9.0999 % / 45.2709 %
|
||
|
||
||T1||/||T2|| : 0.9161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.570713 |
|
||
| 6 1 | 1 2 | 17 | | 0.189214 |
|
||
| 6 1 | 2 3 | 34 | | 0.252661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.407884 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.278806 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.444202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9310
|
||
|
||
|
||
Printed all single excitations greater than 0.135099
|
||
|
||
|
||
Printed all double excitations greater than 0.147473
|
||
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= 0.615293
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265188 7.216119
|
||
2 0.616121 16.765505
|
||
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= 0.616121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265186 7.216088
|
||
2 0.616117 16.765388
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.859754279472924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3054 % / 1.3199 %
|
||
|
||
||T1||/||T2|| : 7.7799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.965639 |
|
||
| 6 1 | 2 3 | 34 | | 0.211575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.058555 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033405 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031654 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198368
|
||
|
||
|
||
Printed all double excitations greater than 0.025498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3429 % / 1.4218 %
|
||
|
||
||T1||/||T2|| : 7.4611
|
||
|
||
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 | 49 | | 0.964783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.030226 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.028910 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030095 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.027384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.198227
|
||
|
||
|
||
Printed all double excitations greater than 0.026568
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.265186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266290 7.246107
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.266290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266288 7.246072
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.209582701881430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2987 % / 1.2878 %
|
||
|
||
||T1||/||T2|| : 7.8761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.965821 |
|
||
| 6 1 | 2 3 | 34 | | 0.211696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057521 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033046 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031074 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025191
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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= 0.762235
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3112811548 8.4703911014
|
||
2 0.6263902109 17.0449446937
|
||
3 0.7503929086 20.4192297454
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.164589811037274
|
||
@@ 7 2 -108.849480754983745
|
||
@@ 7 3 -108.725478057229694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3110 %
|
||
|
||
Double Excitation Contribution : 7.6890 %
|
||
|
||
||T1||/||T2|| : 3.4649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.939338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056674 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.161893 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.102507 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.192157
|
||
|
||
Printed all double excitations greater than 0.055458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9269 %
|
||
|
||
Double Excitation Contribution : 6.0731 %
|
||
|
||
||T1||/||T2|| : 3.9327
|
||
|
||
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 | 57 | | 0.956675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.062499 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054428 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.065139 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.050788 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.055953 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.193832
|
||
|
||
Printed all double excitations greater than 0.049287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.0982 %
|
||
|
||
Double Excitation Contribution : 21.9018 %
|
||
|
||
||T1||/||T2|| : 1.8883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.591170 |
|
||
| 7 1 | 1 2 | 17 | | -0.237326 |
|
||
| 7 1 | 2 3 | 34 | | 0.601679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.295087 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.103028 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.202320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.176746
|
||
|
||
Printed all double excitations greater than 0.093599
|
||
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= 0.750393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311321 8.471472
|
||
2 0.626499 17.047893
|
||
3 0.750507 20.422340
|
||
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= 0.750507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311321 8.471463
|
||
2 0.626498 17.047869
|
||
3 0.750506 20.422308
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.725364932774411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3207 %
|
||
|
||
Double Excitation Contribution : 7.6793 %
|
||
|
||
||T1||/||T2|| : 3.4673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.939388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056645 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.161767 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.102421 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.192167
|
||
|
||
Printed all double excitations greater than 0.055423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9334 %
|
||
|
||
Double Excitation Contribution : 6.0666 %
|
||
|
||
||T1||/||T2|| : 3.9349
|
||
|
||
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 | 57 | | 0.956708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.062473 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054370 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.065105 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.050745 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.055897 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.193838
|
||
|
||
Printed all double excitations greater than 0.049261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.4224 %
|
||
|
||
Double Excitation Contribution : 21.5776 %
|
||
|
||
||T1||/||T2|| : 1.9064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.590803 |
|
||
| 7 1 | 1 2 | 17 | | -0.235433 |
|
||
| 7 1 | 2 3 | 34 | | 0.605406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.292097 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.102114 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.199935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.177113
|
||
|
||
Printed all double excitations greater than 0.092903
|
||
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= 0.626498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311725 8.482473
|
||
2 0.627553 17.076579
|
||
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= 0.627553
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311722 8.482396
|
||
2 0.627545 17.076377
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.848325653323016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4155 %
|
||
|
||
Double Excitation Contribution : 7.5845 %
|
||
|
||
||T1||/||T2|| : 3.4907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.939879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056383 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.160537 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.101533 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.192266
|
||
|
||
Printed all double excitations greater than 0.055080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0060 %
|
||
|
||
Double Excitation Contribution : 5.9940 %
|
||
|
||
||T1||/||T2|| : 3.9602
|
||
|
||
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 | 57 | | 0.957057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.062143 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.053573 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.064779 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.050350 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.055328 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.193913
|
||
|
||
Printed all double excitations greater than 0.048965
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311722
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312678 8.508392
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.312678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312675 8.508332
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.163195508399085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6139 %
|
||
|
||
Double Excitation Contribution : 7.3861 %
|
||
|
||
||T1||/||T2|| : 3.5410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.940895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.055793 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.157953 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.099693 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.059318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.192472
|
||
|
||
Printed all double excitations greater than 0.054355
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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= 0.745656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2647277457 7.2036084003
|
||
2 0.6150599427 16.7366324121
|
||
3 0.7174936608 19.5239956731
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.211143220130552
|
||
@@ 7 2 -108.860811023198181
|
||
@@ 7 3 -108.758377305034585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3085 % / 1.3340 %
|
||
|
||
||T1||/||T2|| : 7.7385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.965562 |
|
||
| 7 1 | 2 3 | 34 | | 0.211505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033559 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031918 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.059008 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.026163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3474 % / 1.4447 %
|
||
|
||
||T1||/||T2|| : 7.4028
|
||
|
||
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 | 57 | | 0.964769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.030913 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029324 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.027680 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.1365 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4136 % / 46.4499 %
|
||
|
||
||T1||/||T2|| : 0.8889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.561977 |
|
||
| 7 1 | 1 2 | 17 | | 0.191147 |
|
||
| 7 1 | 2 3 | 34 | | 0.241647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.413656 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.283744 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.450700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9303
|
||
|
||
|
||
Printed all single excitations greater than 0.132871
|
||
|
||
|
||
Printed all double excitations greater than 0.149484
|
||
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= 0.717494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264829 7.206359
|
||
2 0.615298 16.743103
|
||
3 0.718332 19.546819
|
||
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= 0.718332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264828 7.206326
|
||
2 0.615293 16.742971
|
||
3 0.718317 19.546401
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.757553912452167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3078 % / 1.3310 %
|
||
|
||
||T1||/||T2|| : 7.7475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.965578 |
|
||
| 7 1 | 2 3 | 34 | | 0.211527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033526 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031856 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.058913 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.026106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3464 % / 1.4401 %
|
||
|
||
||T1||/||T2|| : 7.4146
|
||
|
||
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 | 57 | | 0.964771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.030785 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029238 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.027610 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.198205
|
||
|
||
|
||
Printed all double excitations greater than 0.026732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.6291 %
|
||
|
||
Double Excitation Contribution (+/-): 9.0999 % / 45.2709 %
|
||
|
||
||T1||/||T2|| : 0.9161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.570713 |
|
||
| 7 1 | 1 2 | 17 | | 0.189214 |
|
||
| 7 1 | 2 3 | 34 | | 0.252661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.407884 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.278806 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.444202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9310
|
||
|
||
|
||
Printed all single excitations greater than 0.135099
|
||
|
||
|
||
Printed all double excitations greater than 0.147473
|
||
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= 0.615293
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265188 7.216119
|
||
2 0.616121 16.765505
|
||
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= 0.616121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265186 7.216088
|
||
2 0.616117 16.765388
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.859754279472909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3054 % / 1.3199 %
|
||
|
||
||T1||/||T2|| : 7.7799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.965639 |
|
||
| 7 1 | 2 3 | 34 | | 0.211575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033405 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031654 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.058555 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198368
|
||
|
||
|
||
Printed all double excitations greater than 0.025498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3429 % / 1.4218 %
|
||
|
||
||T1||/||T2|| : 7.4611
|
||
|
||
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 | 57 | | 0.964783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.030226 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.028910 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.027384 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.198227
|
||
|
||
|
||
Printed all double excitations greater than 0.026568
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.265186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266290 7.246107
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.266290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266288 7.246072
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.209582701881445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2987 % / 1.2878 %
|
||
|
||
||T1||/||T2|| : 7.8761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.965821 |
|
||
| 7 1 | 2 3 | 34 | | 0.211696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033046 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031074 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057521 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025191
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
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= 0.805929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3160172241 8.5992661013
|
||
2 0.3319810209 9.0336631093
|
||
3 0.7896790763 21.4882607468
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.159853741789192
|
||
@@ 8 2 -109.143889944996189
|
||
@@ 8 3 -108.686191889601588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2558 %
|
||
|
||
Double Excitation Contribution : 2.7442 %
|
||
|
||
||T1||/||T2|| : 5.9532
|
||
|
||
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 | 41 | | -0.681368 |
|
||
| 7 2 | 1 1 | 25 | | 0.681368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008413 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008413 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011618 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008150 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008949 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006774 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008212 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010670 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006856 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006633 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006633 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.009010 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.018766 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.012886 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011423 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011155 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007448 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.011814 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020369 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012761 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011155 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009779 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012302 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008578 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010670 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006856 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.009010 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.011814 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020369 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012761 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011155 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009779 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.018766 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.012886 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011423 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011155 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007448 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012302 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008578 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008949 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006774 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008212 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011618 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008150 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008689 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.019756 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.009549 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009314 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.019756 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.009549 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009314 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009391 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008604 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008940 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007520 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.008234 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015104 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.008156 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.015104 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.008156 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.011027 |
|
||
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006703 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.011027 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006703 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.020896 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020896 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013617 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013617 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009060 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008689 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.019756 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.009549 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009314 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.019756 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.009549 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009314 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015104 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.008156 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009391 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008604 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008940 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007520 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.008234 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.015104 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.008156 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020896 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.011027 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006703 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.011027 |
|
||
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006703 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013617 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.020896 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013617 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009060 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010670 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006856 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009716 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011155 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011611 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009023 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014281 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.008543 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.009010 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008962 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010676 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012302 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008578 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010862 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007388 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.006645 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017198 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011155 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008897 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006843 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008364 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010670 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006856 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.006645 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017198 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011155 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008897 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.008543 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.009010 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010676 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012302 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009716 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011155 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008578 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010862 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006843 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014281 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008962 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008364 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011611 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009023 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.197237
|
||
|
||
Printed all double excitations greater than 0.006626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7903 %
|
||
|
||
Double Excitation Contribution : 4.2097 %
|
||
|
||
||T1||/||T2|| : 4.7702
|
||
|
||
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 | 41 | | 0.678760 |
|
||
| 7 2 | 1 1 | 25 | | 0.678760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.068836 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.047384 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.068836 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.047384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.195745
|
||
|
||
Printed all double excitations greater than 0.041035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1601 %
|
||
|
||
Double Excitation Contribution : 10.8399 %
|
||
|
||
||T1||/||T2|| : 2.8680
|
||
|
||
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 | 42 | | 0.651549 |
|
||
| 7 2 | 2 1 | 26 | | 0.651605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.078224 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.078229 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.067930 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.067935 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.095158 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.069192 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.074844 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.074839 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.069184 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.095152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
Printed all single excitations greater than 0.188849
|
||
|
||
Printed all double excitations greater than 0.065848
|
||
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= 0.789679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316168 8.603378
|
||
2 0.332149 9.038226
|
||
3 0.789836 21.492533
|
||
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= 0.789836
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316167 8.603341
|
||
2 0.332147 9.038184
|
||
3 0.789835 21.492496
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.686036243028056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2561 %
|
||
|
||
Double Excitation Contribution : 2.7439 %
|
||
|
||
||T1||/||T2|| : 5.9535
|
||
|
||
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 | 41 | | -0.681364 |
|
||
| 7 2 | 1 1 | 25 | | 0.681364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008414 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008414 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011616 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008150 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008947 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006779 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008212 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010668 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006856 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006633 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006633 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.009007 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.018768 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.012900 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011431 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011155 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007456 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.011817 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020378 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012768 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011155 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009786 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012299 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008578 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010668 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006856 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.009007 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.011817 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020378 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012768 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011155 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009786 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.018768 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.012900 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011431 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011155 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007456 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012299 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008578 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008947 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006779 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008212 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011616 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008150 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008689 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.019751 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.009549 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009314 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.019751 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.009549 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009314 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009388 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008600 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008940 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007520 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.008233 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015099 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.008157 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.015099 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.008157 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.011027 |
|
||
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006703 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.011027 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006703 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.020892 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020892 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013616 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013616 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009057 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008689 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.019751 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.009549 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009314 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.019751 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.009549 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009314 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015099 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.008157 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009388 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008600 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008940 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007520 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.008233 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.015099 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.008157 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020892 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.011027 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006703 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.011027 |
|
||
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006703 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013616 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.020892 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013616 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009057 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010668 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006856 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009730 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011155 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011604 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009021 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014272 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.008533 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.009007 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008960 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010665 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012299 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008578 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010852 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007386 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017207 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011155 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008907 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006841 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008360 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010668 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006856 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017207 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011155 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008907 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.008533 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.009007 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010665 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012299 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009730 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011155 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008578 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010852 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006841 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014272 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008960 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008360 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011604 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009021 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.197237
|
||
|
||
Printed all double excitations greater than 0.006626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7937 %
|
||
|
||
Double Excitation Contribution : 4.2063 %
|
||
|
||
||T1||/||T2|| : 4.7722
|
||
|
||
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 | 41 | | 0.678762 |
|
||
| 7 2 | 1 1 | 25 | | 0.678762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.068737 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.047348 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.068737 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.047348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.195748
|
||
|
||
Printed all double excitations greater than 0.041019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1922 %
|
||
|
||
Double Excitation Contribution : 10.8078 %
|
||
|
||
||T1||/||T2|| : 2.8727
|
||
|
||
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 | 42 | | 0.651662 |
|
||
| 7 2 | 2 1 | 26 | | 0.651716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.078148 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.078152 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.067736 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.067740 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.094970 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.068979 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.074738 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.074733 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.068973 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.094964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
Printed all single excitations greater than 0.188883
|
||
|
||
Printed all double excitations greater than 0.065750
|
||
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= 0.332147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319634 8.697691
|
||
2 0.335956 9.141827
|
||
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= 0.335956
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319609 8.697008
|
||
2 0.335931 9.141152
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.139939816364560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2633 %
|
||
|
||
Double Excitation Contribution : 2.7367 %
|
||
|
||
||T1||/||T2|| : 5.9616
|
||
|
||
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 | 41 | | -0.681159 |
|
||
| 7 2 | 1 1 | 25 | | 0.681159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008410 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008410 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011623 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008183 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008939 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006831 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008229 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010613 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006849 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006641 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006641 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008911 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.018938 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.013170 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011658 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011131 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007617 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.011951 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020531 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012943 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011131 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009912 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012228 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008556 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010613 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006849 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008911 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.011951 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020531 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012943 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011131 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009912 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.018938 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.013170 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011658 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011131 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007617 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012228 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008556 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008939 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006831 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008229 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011623 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008183 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008688 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.019639 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.009538 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009302 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.019639 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.009538 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009302 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009298 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008487 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008884 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007514 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.008198 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014940 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.008160 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.014940 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.008160 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.011007 |
|
||
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006703 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.011007 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006703 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.020770 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020770 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013599 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013599 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009010 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008688 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.019639 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.009538 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009302 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.019639 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.009538 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009302 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014940 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.008160 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009298 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008487 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008884 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007514 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.008198 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.014940 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.008160 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020770 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.011007 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006703 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.011007 |
|
||
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006703 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013599 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.020770 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013599 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009010 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010613 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006849 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010048 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011131 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.006777 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011431 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008978 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014114 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.008255 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008911 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008932 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010365 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012228 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008556 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010620 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007362 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017409 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011131 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009072 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006788 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008261 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010613 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006849 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017409 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011131 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009072 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.008255 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008911 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010365 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012228 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010048 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011131 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.006777 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008556 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010620 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006788 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014114 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008932 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008261 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011431 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008978 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.197244
|
||
|
||
Printed all double excitations greater than 0.006617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8854 %
|
||
|
||
Double Excitation Contribution : 4.1146 %
|
||
|
||
||T1||/||T2|| : 4.8274
|
||
|
||
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 | 41 | | 0.678865 |
|
||
| 7 2 | 1 1 | 25 | | 0.678865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.065930 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.046651 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.065930 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.046651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.195842
|
||
|
||
Printed all double excitations greater than 0.040569
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319609
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319711 8.699777
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319711
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319710 8.699761
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.156160626834918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2639 %
|
||
|
||
Double Excitation Contribution : 2.7361 %
|
||
|
||
||T1||/||T2|| : 5.9622
|
||
|
||
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 | 41 | | -0.681157 |
|
||
| 7 2 | 1 1 | 25 | | 0.681157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008410 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008410 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011622 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008183 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008938 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006832 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008228 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010611 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006848 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006641 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006641 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008909 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.018941 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.013174 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011662 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011131 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007621 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.011952 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020533 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012946 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011131 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009915 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012226 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008556 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010611 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006848 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008909 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.011952 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020533 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012946 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011131 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009915 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.018941 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.013174 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011662 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011131 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007621 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012226 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008556 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008938 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006832 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008228 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011622 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008183 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008688 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.019635 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.009538 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009301 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.019635 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.009538 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009301 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009295 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008484 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008882 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007513 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.008196 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014937 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.008160 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.014937 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.008160 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.011005 |
|
||
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006702 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.011005 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006702 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.020767 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020767 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013598 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013598 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009009 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008688 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.019635 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.009538 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009301 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.019635 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.009538 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009301 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014937 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.008160 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009295 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008484 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008882 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007513 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.008196 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.014937 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.008160 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020767 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.011005 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006702 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.011005 |
|
||
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006702 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013598 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.020767 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013598 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009009 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010611 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006848 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010053 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011131 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.006782 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011424 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008976 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014108 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.008248 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008909 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008930 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010360 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012226 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008556 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010615 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007360 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017411 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011131 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009076 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006786 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008257 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010611 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006848 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017411 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011131 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009076 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.008248 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008909 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010360 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012226 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010053 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011131 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.006782 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008556 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010615 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006786 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014108 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008930 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008257 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011424 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008976 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.197245
|
||
|
||
Printed all double excitations greater than 0.006616
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
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= 0.799868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2789644754 7.5910095213
|
||
2 0.3082220947 8.3871498408
|
||
3 0.7274972683 19.7962076804
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.196906490456286
|
||
@@ 8 2 -109.167648871168183
|
||
@@ 8 3 -108.748373697528521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1188 % / 0.5965 %
|
||
|
||
||T1||/||T2|| : 11.7813
|
||
|
||
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 | 41 | | 0.684154 |
|
||
| 7 2 | 1 1 | 25 | | 0.684154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004348 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004348 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005723 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004322 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003491 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003491 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005171 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006077 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004481 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.009916 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007936 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006759 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004286 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005823 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009916 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004215 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007936 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004994 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006759 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004286 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005171 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006077 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004481 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005723 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004322 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004380 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010119 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004878 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004804 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004279 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004929 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004195 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004322 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003680 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004210 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007474 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004068 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004594 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004520 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003677 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009477 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004105 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004996 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.005554 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003392 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004595 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.012202 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004317 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004339 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010260 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006745 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004241 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004380 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004279 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010119 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004878 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004804 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007474 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004068 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004929 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004195 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004322 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003680 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.004210 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004594 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004520 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003677 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010260 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004996 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.005554 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003392 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006745 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009477 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004105 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004595 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.012202 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004317 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004339 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004241 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004712 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005460 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003429 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004415 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005733 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006810 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003663 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004450 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004304 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.005062 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006215 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004275 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003526 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005446 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003659 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006875 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.005998 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004223 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004712 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005460 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003429 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006875 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005998 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003663 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004450 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.005062 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006215 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005823 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004215 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004415 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004994 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005733 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004275 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003526 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005446 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006810 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004304 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004223 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.199283
|
||
|
||
|
||
Printed all double excitations greater than 0.003383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1461 % / 1.0885 %
|
||
|
||
||T1||/||T2|| : 8.9441
|
||
|
||
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 | 41 | | -0.686140 |
|
||
| 7 2 | 1 1 | 25 | | 0.686140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.035367 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.024084 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.035367 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.024084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.022223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8012 % / 95.8322 %
|
||
|
||
||T1||/||T2|| : 0.1867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | -0.100237 |
|
||
| 6 3 | 2 1 | 42 | | -0.038349 |
|
||
| 7 2 | 2 1 | 26 | | -0.038352 |
|
||
| 8 1 | 1 3 | 17 | | 0.131935 |
|
||
| 8 1 | 2 3 | 18 | | 0.047600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.659983 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.659983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
|
||
Printed all single excitations greater than 0.036696
|
||
|
||
|
||
Printed all double excitations greater than 0.196605
|
||
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= 0.727497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279468 7.604700
|
||
2 0.308888 8.405268
|
||
3 0.729861 19.860516
|
||
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= 0.729861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279453 7.604307
|
||
2 0.308870 8.404789
|
||
3 0.729786 19.858482
|
||
|
||
Converged root to diff. 0.000075 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.746085158506872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1185 % / 0.5955 %
|
||
|
||
||T1||/||T2|| : 11.7924
|
||
|
||
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 | 41 | | 0.684112 |
|
||
| 7 2 | 1 1 | 25 | | 0.684112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004347 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004347 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005715 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004321 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003491 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003491 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005182 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006096 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004492 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.009905 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007946 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006766 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004294 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005783 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009905 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004202 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007946 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004974 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006766 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004294 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005182 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006096 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004492 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005715 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004321 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004380 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010105 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004877 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004802 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004276 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004921 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004186 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004319 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003679 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004208 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007457 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004068 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004583 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004504 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003676 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009449 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004096 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004996 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.005551 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003390 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004566 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.012177 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004309 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004333 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010245 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006743 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004236 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004380 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004276 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010105 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004877 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004802 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007457 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004068 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004921 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004186 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004319 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003679 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.004208 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004583 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004504 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003676 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010245 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004996 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.005551 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003390 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006743 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009449 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004096 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004566 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.012177 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004309 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004333 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004236 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004706 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005453 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003428 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004432 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005731 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006789 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003644 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004440 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004298 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.005041 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006206 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004274 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003510 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005427 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003654 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006825 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006013 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004213 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004706 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005453 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003428 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006825 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006013 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003644 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004440 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.005041 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006206 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005783 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004202 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004432 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004974 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005731 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004274 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003510 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005427 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006789 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004298 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004213 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.199285
|
||
|
||
|
||
Printed all double excitations greater than 0.003380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1457 % / 1.0823 %
|
||
|
||
||T1||/||T2|| : 8.9683
|
||
|
||
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 | 41 | | -0.686120 |
|
||
| 7 2 | 1 1 | 25 | | 0.686120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.035066 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.024004 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.035066 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.024004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.198768
|
||
|
||
|
||
Printed all double excitations greater than 0.022163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4315 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7962 % / 95.7723 %
|
||
|
||
||T1||/||T2|| : 0.1885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | -0.101461 |
|
||
| 6 3 | 2 1 | 42 | | -0.039521 |
|
||
| 7 2 | 2 1 | 26 | | -0.039521 |
|
||
| 8 1 | 1 3 | 17 | | 0.132691 |
|
||
| 8 1 | 2 3 | 18 | | 0.047666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.659705 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.659705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
|
||
Printed all single excitations greater than 0.037049
|
||
|
||
|
||
Printed all double excitations greater than 0.196539
|
||
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= 0.308870
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.281832 7.669034
|
||
2 0.312020 8.490490
|
||
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= 0.312020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.281818 7.668670
|
||
2 0.312004 8.490049
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.163867393244161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1165 % / 0.5904 %
|
||
|
||
||T1||/||T2|| : 11.8519
|
||
|
||
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 | 41 | | 0.683918 |
|
||
| 7 2 | 1 1 | 25 | | 0.683918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004339 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004339 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005676 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004311 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003493 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003493 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005231 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006170 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004538 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.009855 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007973 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006791 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004326 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005586 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009855 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004140 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007973 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004875 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006791 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004326 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005231 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006170 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004538 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005676 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004311 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004378 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010032 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004869 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004791 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004262 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004879 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004139 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004302 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003674 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004193 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007368 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004067 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004514 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004430 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003664 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009315 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004052 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004992 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.005533 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | 0.003366 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003378 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004427 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.012053 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004273 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004297 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010166 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006727 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004215 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004378 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004262 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010032 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004869 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004791 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007368 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004067 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004879 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004139 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004302 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003674 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.004193 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004514 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004430 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003664 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010166 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004992 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.005533 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | -0.003366 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003378 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006727 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009315 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004052 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004427 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.012053 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004273 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004297 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004215 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004674 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005416 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003423 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004500 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005723 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006694 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003546 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004389 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004269 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004941 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006162 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004264 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003424 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005326 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003633 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006586 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006067 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004160 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004674 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005416 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003423 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006586 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006067 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003546 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004389 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004941 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006162 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005586 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004140 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004500 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004875 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005723 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004264 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003424 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005326 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006694 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004269 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004160 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.199292
|
||
|
||
|
||
Printed all double excitations greater than 0.003363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1434 % / 1.0528 %
|
||
|
||
||T1||/||T2|| : 9.0882
|
||
|
||
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 | 41 | | -0.686032 |
|
||
| 7 2 | 1 1 | 25 | | 0.686032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.033674 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.023664 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033674 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.023664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.198800
|
||
|
||
|
||
Printed all double excitations greater than 0.021875
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.281818
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.281960 7.672516
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.281960
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.281959 7.672500
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.193911754801761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1164 % / 0.5900 %
|
||
|
||
||T1||/||T2|| : 11.8556
|
||
|
||
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 | 41 | | 0.683912 |
|
||
| 7 2 | 1 1 | 25 | | 0.683912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004338 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004338 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005674 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004310 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003493 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003493 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005233 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006172 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004540 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.009852 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007973 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006792 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004327 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005574 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009852 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004138 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007973 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004870 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006792 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004327 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005233 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006172 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004540 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005674 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004310 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004378 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010029 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004868 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004791 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004261 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004877 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004136 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004301 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003674 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004192 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007364 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004067 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004509 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004426 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003663 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009309 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004050 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004992 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.005531 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | 0.003365 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003376 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004422 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.012048 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004271 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004295 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010162 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006726 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004213 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004378 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004261 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010029 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004868 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004791 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007364 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004067 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004877 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004136 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004301 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003674 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.004192 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004509 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004426 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003663 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010162 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004992 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.005531 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | -0.003365 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003376 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006726 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009309 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004050 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004422 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.012048 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004271 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004295 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004213 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004672 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005415 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003423 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004502 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005723 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006687 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003539 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004387 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004267 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004937 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006160 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004263 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003418 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005320 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003631 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006574 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006068 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004157 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004672 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005415 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003423 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006574 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006068 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003539 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004387 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004937 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006160 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005574 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004138 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004502 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004870 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005723 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004263 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003418 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005320 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006687 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004267 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004157 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.199292
|
||
|
||
|
||
Printed all double excitations greater than 0.003362
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9670813572
|
||
Total MP2 energy: -109.4606567858
|
||
Total CC2 energy: -109.4706196865
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5729122 | 15.58973 | 125739.699 | 94.12 |
|
||
| ^1Ag | 2 | 0.6761234 | 18.39825 | 148391.929 | 95.55 |
|
||
| ^1Ag | 3 | 0.6830940 | 18.58793 | 149921.793 | 96.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5390021 | 14.66699 | 118297.283 | 98.17 |
|
||
| ^3Ag | 2 | 0.6597624 | 17.95305 | 144801.116 | 98.86 |
|
||
| ^3Ag | 3 | 0.6678379 | 18.17279 | 146573.478 | 98.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4995995 | 13.59480 | 109649.424 | 91.44 |
|
||
| ^1B3u | 2 | 0.6144743 | 16.72070 | 134861.517 | 96.68 |
|
||
| ^1B3u | 3 | 0.6329601 | 17.22372 | 138918.678 | 94.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4096888 | 11.14820 | 89916.307 | 98.21 |
|
||
| ^3B3u | 2 | 0.5938002 | 16.15812 | 130324.074 | 98.90 |
|
||
| ^3B3u | 3 | 0.6311039 | 17.17321 | 138511.288 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4995995 | 13.59480 | 109649.424 | 91.44 |
|
||
| ^1B2u | 2 | 0.6144743 | 16.72070 | 134861.517 | 96.68 |
|
||
| ^1B2u | 3 | 0.6329601 | 17.22372 | 138918.678 | 94.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4096888 | 11.14820 | 89916.307 | 98.21 |
|
||
| ^3B2u | 2 | 0.5938002 | 16.15812 | 130324.074 | 98.90 |
|
||
| ^3B2u | 3 | 0.6311039 | 17.17321 | 138511.288 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6830943 | 18.58794 | 149921.865 | 96.45 |
|
||
| ^1B1g | 2 | 0.6883326 | 18.73048 | 151071.538 | 96.69 |
|
||
| ^1B1g | 3 | 0.9652647 | 26.26619 | 211851.101 | 94.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6765567 | 18.41004 | 148487.020 | 99.03 |
|
||
| ^3B1g | 2 | 0.6887378 | 18.74151 | 151160.474 | 98.91 |
|
||
| ^3B1g | 3 | 0.9606637 | 26.14099 | 210841.311 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3616116 | 9.83995 | 79364.581 | 97.62 |
|
||
| ^1B1u | 2 | 0.5377821 | 14.63380 | 118029.531 | 97.02 |
|
||
| ^1B1u | 3 | 0.5841218 | 15.89476 | 128199.917 | 94.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2614835 | 7.11533 | 57388.987 | 99.48 |
|
||
| ^3B1u | 2 | 0.3025632 | 8.23316 | 66404.952 | 99.44 |
|
||
| ^3B1u | 3 | 0.5671281 | 15.43234 | 124470.228 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3172343 | 8.63239 | 69624.891 | 94.98 |
|
||
| ^1B2g | 2 | 0.6537322 | 17.78896 | 143477.623 | 96.38 |
|
||
| ^1B2g | 3 | 0.7589762 | 20.65279 | 166576.028 | 92.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2738175 | 7.45095 | 60096.002 | 98.72 |
|
||
| ^3B2g | 2 | 0.6410822 | 17.44474 | 140701.289 | 98.87 |
|
||
| ^3B2g | 3 | 0.7509848 | 20.43534 | 164822.115 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3172343 | 8.63239 | 69624.891 | 94.98 |
|
||
| ^1B3g | 2 | 0.6537322 | 17.78896 | 143477.623 | 96.38 |
|
||
| ^1B3g | 3 | 0.7589762 | 20.65279 | 166576.028 | 92.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2738175 | 7.45095 | 60096.002 | 98.72 |
|
||
| ^3B3g | 2 | 0.6410822 | 17.44474 | 140701.289 | 98.87 |
|
||
| ^3B3g | 3 | 0.7509848 | 20.43534 | 164822.115 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3400137 | 9.25224 | 74624.377 | 97.99 |
|
||
| ^1Au | 2 | 0.3616116 | 9.83995 | 79364.582 | 97.62 |
|
||
| ^1Au | 3 | 0.8224027 | 22.37871 | 180496.520 | 95.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3025628 | 8.23315 | 66404.857 | 99.44 |
|
||
| ^3Au | 2 | 0.3388766 | 9.22130 | 74374.813 | 99.27 |
|
||
| ^3Au | 3 | 0.8155208 | 22.19145 | 178986.129 | 98.77 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8977074579
|
||
2 ^1Ag -108.7944963048
|
||
3 ^1Ag -108.7875257312
|
||
1 ^3Ag -108.9316175993
|
||
2 ^3Ag -108.8108572490
|
||
3 ^3Ag -108.8027817742
|
||
1 ^1B3u -108.9710201457
|
||
2 ^1B3u -108.8561453984
|
||
3 ^1B3u -108.8376596109
|
||
1 ^3B3u -109.0609308438
|
||
2 ^3B3u -108.8768195096
|
||
3 ^3B3u -108.8395158164
|
||
1 ^1B2u -108.9710201457
|
||
2 ^1B2u -108.8561453984
|
||
3 ^1B2u -108.8376596109
|
||
1 ^3B2u -109.0609308438
|
||
2 ^3B2u -108.8768195096
|
||
3 ^3B2u -108.8395158164
|
||
1 ^1B1g -108.7875253998
|
||
2 ^1B1g -108.7822871075
|
||
3 ^1B1g -108.5053550355
|
||
1 ^3B1g -108.7940630358
|
||
2 ^3B1g -108.7818818814
|
||
3 ^3B1g -108.5099559804
|
||
1 ^1B1u -109.1090080472
|
||
2 ^1B1u -108.9328375667
|
||
3 ^1B1u -108.8864978778
|
||
1 ^3B1u -109.2091362208
|
||
2 ^3B1u -109.1680564602
|
||
3 ^3B1u -108.9034915940
|
||
1 ^1B2g -109.1533853382
|
||
2 ^1B2g -108.8168875303
|
||
3 ^1B2g -108.7116434486
|
||
1 ^3B2g -109.1968021532
|
||
2 ^3B2g -108.8295374376
|
||
3 ^3B2g -108.7196348651
|
||
1 ^1B3g -109.1533853382
|
||
2 ^1B3g -108.8168875303
|
||
3 ^1B3g -108.7116434486
|
||
1 ^3B3g -109.1968021532
|
||
2 ^3B3g -108.8295374376
|
||
3 ^3B3g -108.7196348651
|
||
1 ^1Au -109.1306060033
|
||
2 ^1Au -109.1090080424
|
||
3 ^1Au -108.6482170225
|
||
1 ^3Au -109.1680568922
|
||
2 ^3Au -109.1317430988
|
||
3 ^3Au -108.6550988679
|
||
|
||
|
||
Total SCF energy: -108.9670813572
|
||
Total RSTAR energy: -109.4706196865
|
||
Total CCSD energy: -109.4502265954
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5821643 | 15.84150 | 127770.291 | 93.55 |
|
||
| ^1Ag | 2 | 0.6605142 | 17.97351 | 144966.104 | 59.23 |
|
||
| ^1Ag | 3 | 0.6628177 | 18.03619 | 145471.661 | 93.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5462298 | 14.86367 | 119883.582 | 98.43 |
|
||
| ^3Ag | 2 | 0.6486908 | 17.65177 | 142371.174 | 98.79 |
|
||
| ^3Ag | 3 | 0.6680312 | 18.17805 | 146615.899 | 98.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4855655 | 13.21291 | 106569.302 | 83.68 |
|
||
| ^1B3u | 2 | 0.6026077 | 16.39779 | 132257.111 | 95.96 |
|
||
| ^1B3u | 3 | 0.6397577 | 17.40869 | 140410.584 | 93.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4037296 | 10.98604 | 88608.407 | 97.82 |
|
||
| ^3B3u | 2 | 0.5834524 | 15.87655 | 128053.008 | 98.91 |
|
||
| ^3B3u | 3 | 0.6304277 | 17.15481 | 138362.878 | 96.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4855655 | 13.21291 | 106569.302 | 83.68 |
|
||
| ^1B2u | 2 | 0.6026077 | 16.39779 | 132257.111 | 95.96 |
|
||
| ^1B2u | 3 | 0.6397577 | 17.40869 | 140410.584 | 93.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4037296 | 10.98604 | 88608.407 | 97.82 |
|
||
| ^3B2u | 2 | 0.5834524 | 15.87655 | 128053.008 | 98.91 |
|
||
| ^3B2u | 3 | 0.6304277 | 17.15481 | 138362.878 | 96.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6628176 | 18.03618 | 145471.646 | 92.03 |
|
||
| ^1B1g | 2 | 0.6707757 | 18.25274 | 147218.255 | 94.18 |
|
||
| ^1B1g | 3 | 0.7735169 | 21.04847 | 169767.342 | 2.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6575297 | 17.89229 | 144311.086 | 94.55 |
|
||
| ^3B1g | 2 | 0.6686458 | 18.19478 | 146750.794 | 97.35 |
|
||
| ^3B1g | 3 | 0.6778271 | 18.44461 | 148765.847 | 38.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3414586 | 9.29156 | 74941.506 | 96.33 |
|
||
| ^1B1u | 2 | 0.5367304 | 14.60518 | 117798.711 | 96.27 |
|
||
| ^1B1u | 3 | 0.5969014 | 16.24251 | 131004.717 | 94.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2360585 | 6.42348 | 51808.855 | 99.41 |
|
||
| ^3B1u | 2 | 0.2828265 | 7.69610 | 62073.249 | 99.36 |
|
||
| ^3B1u | 3 | 0.5751544 | 15.65075 | 126231.790 | 98.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3155131 | 8.58555 | 69247.118 | 94.21 |
|
||
| ^1B2g | 2 | 0.6420416 | 17.47084 | 140911.845 | 95.45 |
|
||
| ^1B2g | 3 | 0.7622352 | 20.74148 | 167291.295 | 93.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2683902 | 7.30327 | 58904.844 | 98.72 |
|
||
| ^3B2g | 2 | 0.6293836 | 17.12640 | 138133.734 | 98.71 |
|
||
| ^3B2g | 3 | 0.7456556 | 20.29032 | 163652.487 | 97.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3155131 | 8.58555 | 69247.118 | 94.21 |
|
||
| ^1B3g | 2 | 0.6420416 | 17.47084 | 140911.845 | 95.45 |
|
||
| ^1B3g | 3 | 0.7622352 | 20.74148 | 167291.295 | 93.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2683902 | 7.30327 | 58904.844 | 98.72 |
|
||
| ^3B3g | 2 | 0.6293836 | 17.12640 | 138133.734 | 98.71 |
|
||
| ^3B3g | 3 | 0.7456556 | 20.29032 | 163652.487 | 97.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3236855 | 8.80793 | 71040.745 | 97.39 |
|
||
| ^1Au | 2 | 0.3414589 | 9.29157 | 74941.559 | 96.33 |
|
||
| ^1Au | 3 | 0.8059289 | 21.93044 | 176880.936 | 92.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2828262 | 7.69609 | 62073.170 | 99.36 |
|
||
| ^3Au | 2 | 0.3171898 | 8.63117 | 69615.113 | 98.98 |
|
||
| ^3Au | 3 | 0.7998678 | 21.76551 | 175550.695 | 98.11 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8680623067
|
||
2 ^1Ag -108.7897124179
|
||
3 ^1Ag -108.7874089339
|
||
1 ^3Ag -108.9039967982
|
||
2 ^3Ag -108.8015357901
|
||
3 ^3Ag -108.7821953996
|
||
1 ^1B3u -108.9646611245
|
||
2 ^1B3u -108.8476188535
|
||
3 ^1B3u -108.8104688946
|
||
1 ^3B3u -109.0464969841
|
||
2 ^3B3u -108.8667741571
|
||
3 ^3B3u -108.8197989318
|
||
1 ^1B2u -108.9646611245
|
||
2 ^1B2u -108.8476188535
|
||
3 ^1B2u -108.8104688946
|
||
1 ^3B2u -109.0464969841
|
||
2 ^3B2u -108.8667741571
|
||
3 ^3B2u -108.8197989318
|
||
1 ^1B1g -108.7874090005
|
||
2 ^1B1g -108.7794508621
|
||
3 ^1B1g -108.6767096609
|
||
1 ^3B1g -108.7926968998
|
||
2 ^3B1g -108.7815807709
|
||
3 ^3B1g -108.7723995141
|
||
1 ^1B1u -109.1087679653
|
||
2 ^1B1u -108.9134961710
|
||
3 ^1B1u -108.8533251776
|
||
1 ^3B1u -109.2141680811
|
||
2 ^3B1u -109.1674000614
|
||
3 ^3B1u -108.8750722350
|
||
1 ^1B2g -109.1347135073
|
||
2 ^1B2g -108.8081849823
|
||
3 ^1B2g -108.6879913630
|
||
1 ^3B2g -109.1818363770
|
||
2 ^3B2g -108.8208429898
|
||
3 ^3B2g -108.7045709918
|
||
1 ^1B3g -109.1347135073
|
||
2 ^1B3g -108.8081849823
|
||
3 ^1B3g -108.6879913630
|
||
1 ^3B3g -109.1818363770
|
||
2 ^3B3g -108.8208429898
|
||
3 ^3B3g -108.7045709918
|
||
1 ^1Au -109.1265411407
|
||
2 ^1Au -109.1087677254
|
||
3 ^1Au -108.6442977434
|
||
1 ^3Au -109.1674004181
|
||
2 ^3Au -109.1330367967
|
||
3 ^3Au -108.6503587674
|
||
|
||
|
||
Total SCF energy: -108.9670813572
|
||
Total RSTAR energy: -109.4502265954
|
||
Total CC3 energy: -109.4758709659
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5695400 | 15.49797 | 124999.581 | 61.82 |
|
||
| ^1Ag | 2 | 0.5819654 | 15.83608 | 127726.643 | 49.83 |
|
||
| ^1Ag | 3 | 0.6450668 | 17.55316 | 141575.797 | 68.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5396708 | 14.68519 | 118444.053 | 97.96 |
|
||
| ^3Ag | 2 | 0.6370076 | 17.33386 | 139807.012 | 98.15 |
|
||
| ^3Ag | 3 | 0.6608674 | 17.98312 | 145043.627 | 97.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4700937 | 12.79190 | 103173.634 | 71.07 |
|
||
| ^1B3u | 2 | 0.5885782 | 16.01603 | 129177.989 | 94.78 |
|
||
| ^1B3u | 3 | 0.6297725 | 17.13698 | 138219.088 | 85.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4004980 | 10.89810 | 87899.140 | 96.58 |
|
||
| ^3B3u | 2 | 0.5712067 | 15.54332 | 125365.376 | 97.89 |
|
||
| ^3B3u | 3 | 0.5723520 | 15.57449 | 125616.744 | 63.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4700937 | 12.79190 | 103173.634 | 71.07 |
|
||
| ^1B2u | 2 | 0.5885782 | 16.01603 | 129177.989 | 94.78 |
|
||
| ^1B2u | 3 | 0.6297725 | 17.13698 | 138219.088 | 85.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4004980 | 10.89810 | 87899.140 | 96.58 |
|
||
| ^3B2u | 2 | 0.5712067 | 15.54332 | 125365.376 | 97.89 |
|
||
| ^3B2u | 3 | 0.5723520 | 15.57449 | 125616.744 | 63.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6450649 | 17.55311 | 141575.374 | 55.41 |
|
||
| ^1B1g | 2 | 0.6511440 | 17.71853 | 142909.590 | 27.86 |
|
||
| ^1B1g | 3 | 0.6549509 | 17.82212 | 143745.113 | 88.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.5801557 | 15.78684 | 127329.456 | 3.95 |
|
||
| ^3B1g | 2 | 0.6194434 | 16.85591 | 135952.111 | 9.26 |
|
||
| ^3B1g | 3 | 0.6347850 | 17.27338 | 139319.204 | 42.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3359302 | 9.14113 | 73728.163 | 95.88 |
|
||
| ^1B1u | 2 | 0.5052332 | 13.74809 | 110885.869 | 95.86 |
|
||
| ^1B1u | 3 | 0.5892523 | 16.03437 | 129325.935 | 92.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2378095 | 6.47113 | 52193.147 | 99.34 |
|
||
| ^3B1u | 2 | 0.2819588 | 7.67249 | 61882.806 | 99.29 |
|
||
| ^3B1u | 3 | 0.5676747 | 15.44721 | 124590.184 | 97.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3126755 | 8.50833 | 68624.330 | 92.61 |
|
||
| ^1B2g | 2 | 0.6275453 | 17.07638 | 137730.275 | 94.01 |
|
||
| ^1B2g | 3 | 0.7505060 | 20.42231 | 164717.033 | 78.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2662883 | 7.24607 | 58443.518 | 98.41 |
|
||
| ^3B2g | 2 | 0.6161167 | 16.76539 | 135221.981 | 98.24 |
|
||
| ^3B2g | 3 | 0.7183171 | 19.54640 | 157652.369 | 45.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3126755 | 8.50833 | 68624.330 | 92.61 |
|
||
| ^1B3g | 2 | 0.6275453 | 17.07638 | 137730.275 | 94.01 |
|
||
| ^1B3g | 3 | 0.7505060 | 20.42231 | 164717.033 | 78.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2662883 | 7.24607 | 58443.518 | 98.41 |
|
||
| ^3B3g | 2 | 0.6161167 | 16.76539 | 135221.981 | 98.24 |
|
||
| ^3B3g | 3 | 0.7183171 | 19.54640 | 157652.369 | 45.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3197103 | 8.69976 | 70168.308 | 97.26 |
|
||
| ^1Au | 2 | 0.3359311 | 9.14115 | 73728.365 | 95.89 |
|
||
| ^1Au | 3 | 0.7898347 | 21.49250 | 173348.683 | 89.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2819592 | 7.67250 | 61882.893 | 99.29 |
|
||
| ^3Au | 2 | 0.3120036 | 8.49005 | 68476.868 | 98.80 |
|
||
| ^3Au | 3 | 0.7297858 | 19.85848 | 160169.470 | 3.43 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9063309609
|
||
2 ^1Ag -108.8939055534
|
||
3 ^1Ag -108.8308041647
|
||
1 ^3Ag -108.9362001474
|
||
2 ^3Ag -108.8388633435
|
||
3 ^3Ag -108.8150035669
|
||
1 ^1B3u -109.0057772975
|
||
2 ^1B3u -108.8872927346
|
||
3 ^1B3u -108.8460984575
|
||
1 ^3B3u -109.0753730107
|
||
2 ^3B3u -108.9046642781
|
||
3 ^3B3u -108.9035189593
|
||
1 ^1B2u -109.0057772975
|
||
2 ^1B2u -108.8872927346
|
||
3 ^1B2u -108.8460984575
|
||
1 ^3B2u -109.0753730107
|
||
2 ^3B2u -108.9046642781
|
||
3 ^3B2u -108.9035189593
|
||
1 ^1B1g -108.8308060929
|
||
2 ^1B1g -108.8247269564
|
||
3 ^1B1g -108.8209200353
|
||
1 ^3B1g -108.8957152698
|
||
2 ^3B1g -108.8564275647
|
||
3 ^3B1g -108.8410859612
|
||
1 ^1B1u -109.1399407359
|
||
2 ^1B1u -108.9706377664
|
||
3 ^1B1u -108.8866186451
|
||
1 ^3B1u -109.2380614863
|
||
2 ^3B1u -109.1939121541
|
||
3 ^3B1u -108.9081963128
|
||
1 ^1B2g -109.1631955084
|
||
2 ^1B2g -108.8483256533
|
||
3 ^1B2g -108.7253649328
|
||
1 ^3B2g -109.2095827019
|
||
2 ^3B2g -108.8597542795
|
||
3 ^3B2g -108.7575539125
|
||
1 ^1B3g -109.1631955084
|
||
2 ^1B3g -108.8483256533
|
||
3 ^1B3g -108.7253649328
|
||
1 ^3B3g -109.2095827019
|
||
2 ^3B3g -108.8597542795
|
||
3 ^3B3g -108.7575539125
|
||
1 ^1Au -109.1561606268
|
||
2 ^1Au -109.1399398164
|
||
3 ^1Au -108.6860362430
|
||
1 ^3Au -109.1939117548
|
||
2 ^3Au -109.1638673932
|
||
3 ^3Au -108.7460851585
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 137971.170 65611.417
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 17:04:33 2020
|
||
Host name : nazare087.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 38 hours 19 minutes 35 seconds
|
||
Total wall time used in DALTON: 18 hours 13 minutes 33 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 17:04:33 2020
|
||
Host name : nazare087.cluster
|