19346 lines
927 KiB
Plaintext
19346 lines
927 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) : Fri Jan 24 07:45:26 2020
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Host name : nazare116
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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
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-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 2.000
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.00000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
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||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
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||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
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||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
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||
|
||
Isotopic Masses
|
||
---------------
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||
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||
N _1 14.003074
|
||
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]
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||
----------------------------------------------------------------------
|
||
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 1.0000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
|
||
|
||
|
||
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: 1.058354 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.058354
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 7.842520 0.000000 1.000000 0.000000
|
||
IC 7.842520 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 64440.89 MHz ( 2.149517 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 24.500000000000 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
|
||
|
||
|
||
Time used in DERHAM is 0.15 seconds
|
||
|
||
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 3.88 seconds
|
||
Total CPU time used in HERMIT: 4.25 seconds
|
||
Total wall time used in HERMIT: 1.19 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
|
||
-15.710764 -1.377456 -0.467665
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.656200
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.656200
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.698929 -0.810175 -0.212611
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.361200
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.361200
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 07:45:28 2020
|
||
Host name : nazare116
|
||
|
||
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 0.26 seconds
|
||
WALL time used in FORMSUP is 0.26 seconds
|
||
@ 1 -108.617201386 3.28D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007812
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.976658957 6.83D-01 -3.59D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.992803
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.993318671 1.24D-01 -1.67D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.999890
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.994530668 2.75D-02 -1.21D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.999287
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.994601725 3.94D-03 -7.11D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.999512
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.994603518 3.91D-04 -1.79D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.999499
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.994603531 3.86D-05 -1.37D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.999503
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.994603532 6.51D-06 -1.58D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.999503
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.994603532 8.74D-07 -5.63D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.994603531528 8.74D-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 -15.66845238 -1.49956012 -0.63748890 0.28476071 0.39331096
|
||
0.76579752 1.08641405 1.24587263 1.66257402 2.52584575
|
||
2.68803113 3.00135688 3.04833598 3.40942523 4.76399487
|
||
6.62879912 6.91697651 7.12993604 7.20046407 8.47753240
|
||
8.79226270 9.00043054 9.01371070
|
||
|
||
2 B3u -0.63113152 0.34831360 1.06249335 1.33933870 2.44963558
|
||
2.70031059 3.14965825 3.65116152 6.66590576 7.33472054
|
||
8.68876759 8.71004745 8.88701300 10.59768449 11.45822420
|
||
25.90218814
|
||
|
||
3 B2u -0.63113152 0.34831360 1.06249335 1.33933870 2.44963558
|
||
2.70031059 3.14965825 3.65116152 6.66590576 7.33472054
|
||
8.68876759 8.71004745 8.88701300 10.59768449 11.45822420
|
||
25.90218814
|
||
|
||
4 B1g 0.76579752 2.52584575 3.00135688 6.91697651 7.12993604
|
||
8.79226270 9.00043054 10.46868207
|
||
|
||
5 B1u -15.66393184 -0.76580435 0.28230897 0.58540683 0.91859668
|
||
1.14070851 1.29150961 1.64657999 2.63950711 3.09698137
|
||
3.29017522 3.52573487 3.76339315 4.65203605 6.21740506
|
||
6.98554486 7.38034246 8.55718304 8.98552428 9.21899631
|
||
9.46960738 10.52574154
|
||
|
||
6 B2g 0.17003524 0.52190088 1.35244387 1.71439886 2.95395663
|
||
2.97204754 3.42496617 5.03385102 7.66270864 8.30814027
|
||
8.81995743 8.92406718 9.96201807 12.77820573 18.63709795
|
||
26.76939522
|
||
|
||
7 B3g 0.17003524 0.52190088 1.35244387 1.71439886 2.95395663
|
||
2.97204754 3.42496617 5.03385102 7.66270864 8.30814027
|
||
8.81995743 8.92406718 9.96201807 12.77820573 18.63709795
|
||
26.76939522
|
||
|
||
8 Au 1.14070851 3.09698137 3.76339315 7.38034246 8.55718304
|
||
9.46960738 10.52574154 12.07768341
|
||
|
||
E(LUMO) : 0.17003524 au (symmetry 6)
|
||
- E(HOMO) : -0.63113152 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.80116676 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.635 0.357
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.994603531528
|
||
@ Nuclear repulsion: 24.500000000000
|
||
@ Electronic energy: -133.494603531528
|
||
|
||
@ Final gradient norm: 0.000000873954
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 07:45:28 2020
|
||
Host name : nazare116
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 24Jan20 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 0.7089 -0.0122 0.0024 0.0888 -0.0031 -0.0000 0.1575
|
||
2 N :s 0.0094 0.6578 0.2315 0.0952 0.0175 -0.0000 0.9809
|
||
3 N :s 0.0004 0.0080 -0.0290 -0.8227 0.3055 0.0000 -2.0383
|
||
4 N :s -0.0049 -0.0986 0.0589 -0.1796 0.1755 -0.0000 0.9656
|
||
5 N :s -0.0036 -0.1328 0.2113 3.1620 -0.3716 -0.0000 3.3454
|
||
6 N :pz -0.0089 -0.3742 0.7082 -0.1629 -0.1693 -0.0000 -0.0924
|
||
7 N :pz 0.0043 0.0042 -0.0037 0.2005 0.5225 -0.0000 -0.2482
|
||
8 N :pz 0.0043 0.1171 -0.1051 -0.8697 -2.5710 0.0000 1.7828
|
||
9 N :pz 0.0021 0.0795 -0.0724 0.1053 1.9368 0.0000 -1.3954
|
||
10 N :dxx -0.0006 -0.0007 0.0016 -0.0309 0.0058 -0.0788 -0.0701
|
||
11 N :dyy -0.0006 -0.0007 0.0016 -0.0309 0.0058 0.0788 -0.0701
|
||
12 N :dzz -0.0008 0.0051 -0.0025 -0.0226 -0.0076 0.0000 0.0089
|
||
13 N :dxx 0.0002 -0.0074 0.0040 -0.0466 -0.0092 0.3467 -0.0773
|
||
14 N :dyy 0.0002 -0.0074 0.0040 -0.0466 -0.0092 -0.3467 -0.0773
|
||
15 N :dzz 0.0026 0.0185 -0.0218 -0.1130 0.1214 0.0000 -0.4663
|
||
16 N :dxx 0.0001 -0.0004 -0.0110 -0.5913 0.1944 -0.3253 -1.2985
|
||
17 N :dyy 0.0001 -0.0004 -0.0110 -0.5913 0.1944 0.3253 -1.2985
|
||
18 N :dzz 0.0003 0.0076 -0.0158 -0.5832 -0.0518 0.0000 -0.3602
|
||
19 N :fxxz -0.0001 -0.0003 -0.0001 0.0072 0.0153 0.0023 -0.0044
|
||
20 N :fyyz -0.0001 -0.0003 -0.0001 0.0072 0.0153 -0.0023 -0.0044
|
||
21 N :fzzz -0.0002 -0.0022 0.0015 0.0065 0.0124 0.0000 -0.0011
|
||
22 N :fxxz -0.0000 -0.0036 0.0030 0.0941 0.2576 -0.0016 -0.1264
|
||
23 N :fyyz -0.0000 -0.0036 0.0030 0.0941 0.2576 0.0016 -0.1264
|
||
24 N :fzzz -0.0002 -0.0063 0.0046 0.0900 0.3103 -0.0000 -0.2747
|
||
25 N :g500 -0.0001 0.0004 -0.0002 -0.0098 0.0037 -0.0331 -0.0255
|
||
26 N :g500 -0.0001 0.0008 -0.0005 -0.0197 0.0074 -0.0000 -0.0509
|
||
27 N :g500 -0.0004 -0.0001 0.0009 -0.0154 0.0013 -0.0340 -0.0242
|
||
28 N :g500 -0.0001 0.0004 -0.0002 -0.0098 0.0037 0.0331 -0.0255
|
||
29 N :g500 -0.0004 -0.0001 0.0009 -0.0154 0.0013 0.0340 -0.0242
|
||
30 N :g500 -0.0003 -0.0001 0.0005 -0.0030 -0.0077 0.0000 0.0200
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.1635 0.0725 0.0000 0.1852 -0.0000 0.3609
|
||
2 N :s -0.9488 0.3316 0.0000 0.4457 -0.0000 0.8524
|
||
3 N :s 0.8866 0.0311 -0.0000 -4.5926 0.0000 -3.4243
|
||
4 N :s -2.1140 3.4190 0.0000 5.1480 -0.0000 6.5623
|
||
5 N :s -1.6053 -0.8124 0.0000 2.4790 -0.0000 1.9121
|
||
6 N :pz -0.5177 -0.3501 0.0000 0.0407 -0.0000 -0.3270
|
||
7 N :pz -0.7849 -3.2640 0.0000 -0.3303 -0.0000 0.3258
|
||
8 N :pz 4.0683 12.5166 -0.0000 3.2037 0.0000 -2.4180
|
||
9 N :pz -1.2804 0.2975 -0.0000 -1.2554 -0.0000 0.7244
|
||
10 N :dxx 0.0326 0.0080 0.1200 -0.1082 -0.1507 -0.1239
|
||
11 N :dyy 0.0326 0.0080 -0.1200 -0.1082 0.1507 -0.1239
|
||
12 N :dzz 0.0870 -0.1385 -0.0000 0.0364 0.0000 -0.1966
|
||
13 N :dxx 0.1189 -0.1833 -0.7888 -0.0594 1.0457 -0.3978
|
||
14 N :dyy 0.1189 -0.1833 0.7888 -0.0594 -1.0457 -0.3978
|
||
15 N :dzz -0.1754 0.9356 -0.0000 -1.5152 -0.0000 0.3477
|
||
16 N :dxx 0.3980 0.4726 0.2116 -1.3510 -0.1961 -0.8150
|
||
17 N :dyy 0.3980 0.4726 -0.2116 -1.3510 0.1961 -0.8150
|
||
18 N :dzz 1.4630 -1.9344 -0.0000 -0.0073 0.0000 -1.6884
|
||
19 N :fxxz -0.0258 -0.0649 -0.0221 -0.0173 -0.0265 0.0286
|
||
20 N :fyyz -0.0258 -0.0649 0.0221 -0.0173 0.0265 0.0286
|
||
21 N :fzzz -0.0154 -0.0957 -0.0000 0.0114 0.0000 0.0083
|
||
22 N :fxxz -0.3891 -1.4567 0.2380 -0.2828 0.2242 0.3029
|
||
23 N :fyyz -0.3891 -1.4567 -0.2380 -0.2828 -0.2242 0.3029
|
||
24 N :fzzz -0.5404 -1.2513 0.0000 -0.7513 -0.0000 0.5846
|
||
25 N :g500 0.0076 0.0124 0.0579 -0.0522 -0.0719 -0.0322
|
||
26 N :g500 0.0151 0.0248 0.0000 -0.1044 -0.0000 -0.0644
|
||
27 N :g500 0.0330 -0.0519 0.0638 -0.0289 -0.0635 -0.1040
|
||
28 N :g500 0.0076 0.0124 -0.0579 -0.0522 0.0719 -0.0322
|
||
29 N :g500 0.0330 -0.0519 -0.0638 -0.0289 0.0635 -0.1040
|
||
30 N :g500 0.0397 -0.1006 -0.0000 0.0789 0.0000 -0.0981
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6452 -0.2739 0.0412 0.7325 -0.0000 0.2714 -0.7025
|
||
2 N :px -0.0118 0.7443 -0.4962 2.1707 -0.0000 0.3692 2.0306
|
||
3 N :px -0.0259 -3.2566 2.2608 -8.9409 0.0000 -1.4046 -9.0023
|
||
4 N :px -0.0401 1.1099 -0.3404 0.7525 -0.0000 0.0531 0.7920
|
||
5 N :dxz -0.0073 0.0136 0.1607 0.0467 -0.0000 -0.2861 0.0076
|
||
6 N :dxz -0.0269 -0.0240 -0.7099 -0.2727 0.0000 2.1706 0.0418
|
||
7 N :dxz -0.0279 0.0198 0.8568 0.1115 -0.0000 -0.7007 0.0257
|
||
8 N :fxxx 0.0003 0.0204 -0.0109 0.0541 0.0148 0.0034 0.0745
|
||
9 N :fxyy 0.0003 0.0204 -0.0109 0.0541 -0.0445 0.0034 0.0745
|
||
10 N :fxzz 0.0030 0.0198 -0.0069 0.0607 -0.0000 -0.0128 0.0850
|
||
11 N :fxxx -0.0007 0.3563 -0.2174 1.0204 -0.1355 0.1362 1.3362
|
||
12 N :fxyy -0.0007 0.3563 -0.2174 1.0204 0.4065 0.1362 1.3362
|
||
13 N :fxzz 0.0049 0.3510 -0.2392 1.0261 -0.0000 0.1267 1.2031
|
||
14 N :g500 0.0003 0.0055 0.0616 0.0270 -0.0002 -0.1333 0.0031
|
||
15 N :g500 0.0003 0.0055 0.0616 0.0270 0.0005 -0.1333 0.0031
|
||
16 N :g500 -0.0008 0.0042 0.0711 0.0219 -0.0000 -0.1610 0.0013
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.1925 0.0000 -1.0470 -3.8892
|
||
2 N :px 0.5319 -0.0000 0.4862 0.4994
|
||
3 N :px -0.8224 -0.0000 -0.0176 5.1936
|
||
4 N :px -0.0646 -0.0000 0.2933 0.7579
|
||
5 N :dxz 0.1192 -0.0000 -1.1558 0.7913
|
||
6 N :dxz -0.9342 -0.0000 4.6654 -3.1298
|
||
7 N :dxz 0.6262 -0.0000 -0.5317 0.3414
|
||
8 N :fxxx -0.0087 0.0120 -0.0297 0.1328
|
||
9 N :fxyy -0.0087 -0.0361 -0.0297 0.1328
|
||
10 N :fxzz 0.0773 0.0000 0.1779 0.1703
|
||
11 N :fxxx 0.2885 -0.0233 0.0591 -0.4873
|
||
12 N :fxyy 0.2885 0.0699 0.0591 -0.4873
|
||
13 N :fxzz -0.5601 0.0000 0.0383 -0.5924
|
||
14 N :g500 0.0438 -0.1290 -0.3585 0.2893
|
||
15 N :g500 0.0438 0.3869 -0.3585 0.2893
|
||
16 N :g500 0.0510 0.0000 -0.5981 0.3465
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6452 -0.2739 0.0412 0.7325 -0.0000 0.2714 -0.7025
|
||
2 N :py -0.0118 0.7443 -0.4962 2.1707 0.0000 0.3692 2.0306
|
||
3 N :py -0.0259 -3.2566 2.2608 -8.9409 0.0000 -1.4046 -9.0023
|
||
4 N :py -0.0401 1.1099 -0.3404 0.7525 0.0000 0.0531 0.7920
|
||
5 N :dyz -0.0073 0.0136 0.1607 0.0467 -0.0000 -0.2861 0.0076
|
||
6 N :dyz -0.0269 -0.0240 -0.7099 -0.2727 0.0000 2.1706 0.0418
|
||
7 N :dyz -0.0279 0.0198 0.8568 0.1115 -0.0000 -0.7007 0.0257
|
||
8 N :fxxy 0.0003 0.0204 -0.0109 0.0541 -0.0445 0.0034 0.0745
|
||
9 N :fyyy 0.0003 0.0204 -0.0109 0.0541 0.0148 0.0034 0.0745
|
||
10 N :fyzz 0.0030 0.0198 -0.0069 0.0607 -0.0000 -0.0128 0.0850
|
||
11 N :fxxy -0.0007 0.3563 -0.2174 1.0204 0.4065 0.1362 1.3362
|
||
12 N :fyyy -0.0007 0.3563 -0.2174 1.0204 -0.1355 0.1362 1.3362
|
||
13 N :fyzz 0.0049 0.3510 -0.2392 1.0261 -0.0000 0.1267 1.2031
|
||
14 N :g500 0.0003 0.0055 0.0616 0.0270 0.0005 -0.1333 0.0031
|
||
15 N :g500 0.0003 0.0055 0.0616 0.0270 -0.0002 -0.1333 0.0031
|
||
16 N :g500 -0.0008 0.0042 0.0711 0.0219 -0.0000 -0.1610 0.0013
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.1925 -0.0000 -1.0470 -3.8892
|
||
2 N :py 0.5319 0.0000 0.4862 0.4994
|
||
3 N :py -0.8224 0.0000 -0.0176 5.1936
|
||
4 N :py -0.0646 0.0000 0.2933 0.7579
|
||
5 N :dyz 0.1192 0.0000 -1.1558 0.7913
|
||
6 N :dyz -0.9342 -0.0000 4.6654 -3.1298
|
||
7 N :dyz 0.6262 0.0000 -0.5317 0.3414
|
||
8 N :fxxy -0.0087 -0.0361 -0.0297 0.1328
|
||
9 N :fyyy -0.0087 0.0120 -0.0297 0.1328
|
||
10 N :fyzz 0.0773 0.0000 0.1779 0.1703
|
||
11 N :fxxy 0.2885 0.0699 0.0591 -0.4873
|
||
12 N :fyyy 0.2885 -0.0233 0.0591 -0.4873
|
||
13 N :fyzz -0.5601 -0.0000 0.0383 -0.5924
|
||
14 N :g500 0.0438 0.3869 -0.3585 0.2893
|
||
15 N :g500 0.0438 -0.1290 -0.3585 0.2893
|
||
16 N :g500 0.0510 0.0000 -0.5981 0.3465
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1577 0.2400 0.3014 0.0000 0.2831 2.5060 0.5914
|
||
2 N :dxy -0.6934 -1.5775 -2.0913 -0.0000 -1.3400 -9.5964 -2.0800
|
||
3 N :dxy 0.6506 0.4232 0.3923 0.0000 0.1556 0.6981 0.1585
|
||
4 N :fxyz -0.0045 -0.0442 0.0531 0.0000 -0.2940 -0.1713 0.7665
|
||
5 N :fxyz 0.0032 0.4759 -0.4484 -0.0000 0.1586 0.0146 -0.3616
|
||
6 N :g500 0.0661 0.1158 0.1439 0.1985 0.0652 1.0018 0.1603
|
||
7 N :g500 0.0661 0.1158 0.1439 -0.1985 0.0652 1.0018 0.1603
|
||
8 N :g500 0.0680 0.1276 0.1270 0.0000 0.4817 0.8885 0.4064
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.0893
|
||
2 N :dxy 13.0923
|
||
3 N :dxy -0.6665
|
||
4 N :fxyz -0.0738
|
||
5 N :fxyz 0.0653
|
||
6 N :g500 -1.4667
|
||
7 N :g500 -1.4667
|
||
8 N :g500 -1.4368
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7090 -0.0025 0.0068 0.0999 0.0042 -0.0000 0.1287
|
||
2 N :s 0.0077 0.6224 -0.2017 0.2979 -0.4091 -0.0000 0.5776
|
||
3 N :s 0.0010 0.0048 0.0497 -1.3088 -0.4794 -0.0000 -1.4621
|
||
4 N :s -0.0023 0.0407 -4.8440 -3.3195 8.5641 0.0000 -11.2322
|
||
5 N :s -0.0046 0.0191 -8.8051 26.1956 14.0784 -0.0000 10.2199
|
||
6 N :pz -0.0076 0.3375 -0.0609 -0.1512 0.3030 0.0000 0.8416
|
||
7 N :pz 0.0046 0.0022 -0.6590 -0.2922 1.1373 -0.0000 -1.6353
|
||
8 N :pz 0.0005 -0.0661 6.2636 1.1796 -11.3761 -0.0000 13.8553
|
||
9 N :pz 0.0021 -0.0203 4.4127 -6.9682 -5.2335 0.0000 -1.3309
|
||
10 N :dxx -0.0006 0.0020 -0.0010 -0.0380 -0.0174 0.0779 -0.0478
|
||
11 N :dyy -0.0006 0.0020 -0.0010 -0.0380 -0.0174 -0.0779 -0.0478
|
||
12 N :dzz -0.0007 0.0010 -0.0059 -0.0307 0.0133 0.0000 -0.0338
|
||
13 N :dxx 0.0004 0.0001 0.0155 -0.0751 -0.0672 -0.3551 -0.0643
|
||
14 N :dyy 0.0004 0.0001 0.0155 -0.0751 -0.0672 0.3551 -0.0643
|
||
15 N :dzz 0.0018 -0.0041 -0.1644 -0.1822 0.2794 -0.0000 -0.5404
|
||
16 N :dxx 0.0004 0.0074 -0.0237 -1.5451 -0.3856 0.5957 -1.7272
|
||
17 N :dyy 0.0004 0.0074 -0.0237 -1.5451 -0.3856 -0.5957 -1.7272
|
||
18 N :dzz 0.0007 0.0062 -1.3041 -1.4150 2.2703 0.0000 -3.7405
|
||
19 N :fxxz -0.0001 0.0004 -0.0129 -0.0067 0.0225 0.0052 -0.0353
|
||
20 N :fyyz -0.0001 0.0004 -0.0129 -0.0067 0.0225 -0.0052 -0.0353
|
||
21 N :fzzz -0.0001 0.0003 0.0064 0.0042 -0.0108 -0.0000 0.0157
|
||
22 N :fxxz 0.0002 0.0046 -0.3572 -0.1149 0.6303 -0.0412 -0.8346
|
||
23 N :fyyz 0.0002 0.0046 -0.3572 -0.1149 0.6303 0.0412 -0.8346
|
||
24 N :fzzz 0.0002 0.0038 -0.2127 -0.1111 0.3562 -0.0000 -0.5575
|
||
25 N :g500 -0.0001 0.0003 0.0017 -0.0139 -0.0080 0.0311 -0.0136
|
||
26 N :g500 -0.0002 0.0007 0.0034 -0.0279 -0.0160 0.0000 -0.0271
|
||
27 N :g500 -0.0003 0.0008 0.0005 -0.0197 -0.0053 0.0379 -0.0205
|
||
28 N :g500 -0.0001 0.0003 0.0017 -0.0139 -0.0080 -0.0311 -0.0136
|
||
29 N :g500 -0.0003 0.0008 0.0005 -0.0197 -0.0053 -0.0379 -0.0205
|
||
30 N :g500 -0.0002 0.0005 -0.0141 -0.0100 0.0246 0.0000 -0.0372
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.1879 0.0590 0.0000 -0.3632 -0.0694
|
||
2 N :s -1.3006 0.1973 0.0000 -0.7282 -0.2802
|
||
3 N :s 2.8131 -0.2056 0.0000 7.3212 0.9878
|
||
4 N :s -10.5926 -26.0173 0.0000 -13.6459 -1.9759
|
||
5 N :s -24.5615 -5.5646 0.0000 -19.5471 3.9084
|
||
6 N :pz 0.5370 -0.8759 -0.0000 -0.1968 -0.0631
|
||
7 N :pz -0.7733 -4.7798 0.0000 0.6423 -0.7079
|
||
8 N :pz 11.2082 38.4749 -0.0000 2.0790 0.8777
|
||
9 N :pz 6.5979 3.2956 -0.0000 4.4060 -0.9887
|
||
10 N :dxx 0.0674 -0.0143 -0.1240 0.1737 0.0024
|
||
11 N :dyy 0.0674 -0.0143 0.1240 0.1737 0.0024
|
||
12 N :dzz 0.0459 -0.0311 -0.0000 0.1426 0.0845
|
||
13 N :dxx 0.2005 0.1030 0.9499 0.5185 0.2199
|
||
14 N :dyy 0.2005 0.1030 -0.9499 0.5185 0.2199
|
||
15 N :dzz 0.0285 -1.1571 0.0000 0.7683 -0.1506
|
||
16 N :dxx 2.1681 -0.7940 -0.5408 2.9339 -0.4524
|
||
17 N :dyy 2.1681 -0.7940 0.5408 2.9339 -0.4524
|
||
18 N :dzz -0.9140 -6.1293 0.0000 1.3787 -0.0212
|
||
19 N :fxxz -0.0133 -0.0946 -0.0231 0.0137 -0.0295
|
||
20 N :fyyz -0.0133 -0.0946 0.0231 0.0137 -0.0295
|
||
21 N :fzzz 0.0021 0.0406 0.0000 -0.0073 0.0191
|
||
22 N :fxxz -0.4860 -2.4278 0.3403 0.2382 0.4654
|
||
23 N :fyyz -0.4860 -2.4278 -0.3403 0.2382 0.4654
|
||
24 N :fzzz -0.2234 -1.5698 0.0000 0.3303 -0.3080
|
||
25 N :g500 0.0301 0.0042 -0.0568 0.0686 -0.0033
|
||
26 N :g500 0.0601 0.0084 -0.0000 0.1371 -0.0066
|
||
27 N :g500 0.0374 -0.0025 -0.0864 0.0994 0.0222
|
||
28 N :g500 0.0301 0.0042 0.0568 0.0686 -0.0033
|
||
29 N :g500 0.0374 -0.0025 0.0864 0.0994 0.0222
|
||
30 N :g500 -0.0082 -0.0846 -0.0000 0.0410 0.0419
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.5848 0.5252 0.5556 -0.5365 0.4181 0.0000 -0.5956
|
||
2 N :px 0.1612 -0.8843 0.3280 -3.8420 -0.8599 -0.0000 3.4019
|
||
3 N :px -0.6540 3.6092 0.5378 17.4318 0.5046 0.0000 -16.5510
|
||
4 N :px 0.8463 -2.4744 1.9036 -0.5872 -1.5778 0.0000 0.6352
|
||
5 N :dxz 0.0010 0.0227 -0.0866 -0.0437 0.1116 0.0000 0.0556
|
||
6 N :dxz 0.0284 -0.0781 0.2630 0.0778 -0.5634 -0.0000 -0.1989
|
||
7 N :dxz -0.0496 0.3884 -2.9636 -2.8085 2.7947 -0.0000 2.3594
|
||
8 N :fxxx 0.0051 -0.0226 0.0140 -0.0825 -0.0368 0.0168 0.0944
|
||
9 N :fxyy 0.0051 -0.0226 0.0140 -0.0825 -0.0368 -0.0504 0.0944
|
||
10 N :fxzz 0.0027 -0.0181 0.0097 -0.0579 -0.0366 -0.0000 0.0856
|
||
11 N :fxxx 0.0767 -0.3900 0.1250 -1.7026 -0.3651 -0.1768 1.9709
|
||
12 N :fxyy 0.0767 -0.3900 0.1250 -1.7026 -0.3651 0.5305 1.9709
|
||
13 N :fxzz 0.0879 -0.4604 0.5673 -1.3195 -1.5114 -0.0000 1.1360
|
||
14 N :g500 -0.0017 0.0107 -0.0380 -0.0123 0.0704 0.0003 0.0255
|
||
15 N :g500 -0.0017 0.0107 -0.0380 -0.0123 0.0704 -0.0008 0.0255
|
||
16 N :g500 -0.0024 0.0125 -0.0818 -0.0761 0.1634 -0.0000 0.0943
|
||
|
||
Orbital 8 9 10
|
||
1 N :px -0.1877 -1.8140 0.0000
|
||
2 N :px -0.4141 0.0112 -0.0000
|
||
3 N :px -1.5746 0.7235 -0.0000
|
||
4 N :px -0.6998 -0.1964 0.0000
|
||
5 N :dxz 0.2983 0.4114 -0.0000
|
||
6 N :dxz 0.3144 -1.0250 0.0000
|
||
7 N :dxz 2.1338 1.4940 -0.0000
|
||
8 N :fxxx -0.0210 0.0053 -0.0024
|
||
9 N :fxyy -0.0210 0.0053 0.0071
|
||
10 N :fxzz 0.0041 -0.0161 -0.0000
|
||
11 N :fxxx -0.0384 -0.1505 -0.0413
|
||
12 N :fxyy -0.0384 -0.1505 0.1238
|
||
13 N :fxzz -1.3966 -1.0541 0.0000
|
||
14 N :g500 0.1696 0.0495 0.1743
|
||
15 N :g500 0.1696 0.0495 -0.5230
|
||
16 N :g500 0.2280 0.5655 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.5848 0.5252 0.5556 -0.5365 0.4181 0.0000 -0.5956
|
||
2 N :py 0.1612 -0.8843 0.3280 -3.8420 -0.8599 0.0000 3.4019
|
||
3 N :py -0.6540 3.6092 0.5378 17.4318 0.5046 -0.0000 -16.5510
|
||
4 N :py 0.8463 -2.4744 1.9036 -0.5872 -1.5778 0.0000 0.6352
|
||
5 N :dyz 0.0010 0.0227 -0.0866 -0.0437 0.1116 -0.0000 0.0556
|
||
6 N :dyz 0.0284 -0.0781 0.2630 0.0778 -0.5634 0.0000 -0.1989
|
||
7 N :dyz -0.0496 0.3884 -2.9636 -2.8085 2.7947 -0.0000 2.3594
|
||
8 N :fxxy 0.0051 -0.0226 0.0140 -0.0825 -0.0368 -0.0504 0.0944
|
||
9 N :fyyy 0.0051 -0.0226 0.0140 -0.0825 -0.0368 0.0168 0.0944
|
||
10 N :fyzz 0.0027 -0.0181 0.0097 -0.0579 -0.0366 -0.0000 0.0856
|
||
11 N :fxxy 0.0767 -0.3900 0.1250 -1.7026 -0.3651 0.5305 1.9709
|
||
12 N :fyyy 0.0767 -0.3900 0.1250 -1.7026 -0.3651 -0.1768 1.9709
|
||
13 N :fyzz 0.0879 -0.4604 0.5673 -1.3195 -1.5114 0.0000 1.1360
|
||
14 N :g500 -0.0017 0.0107 -0.0380 -0.0123 0.0704 -0.0008 0.0255
|
||
15 N :g500 -0.0017 0.0107 -0.0380 -0.0123 0.0704 0.0003 0.0255
|
||
16 N :g500 -0.0024 0.0125 -0.0818 -0.0761 0.1634 -0.0000 0.0943
|
||
|
||
Orbital 8 9 10
|
||
1 N :py -0.1877 -1.8140 0.0000
|
||
2 N :py -0.4141 0.0112 0.0000
|
||
3 N :py -1.5746 0.7235 -0.0000
|
||
4 N :py -0.6998 -0.1964 0.0000
|
||
5 N :dyz 0.2983 0.4114 -0.0000
|
||
6 N :dyz 0.3144 -1.0250 0.0000
|
||
7 N :dyz 2.1338 1.4940 -0.0000
|
||
8 N :fxxy -0.0210 0.0053 0.0071
|
||
9 N :fyyy -0.0210 0.0053 -0.0024
|
||
10 N :fyzz 0.0041 -0.0161 -0.0000
|
||
11 N :fxxy -0.0384 -0.1505 0.1238
|
||
12 N :fyyy -0.0384 -0.1505 -0.0413
|
||
13 N :fyzz -1.3966 -1.0541 0.0000
|
||
14 N :g500 0.1696 0.0495 -0.5230
|
||
15 N :g500 0.1696 0.0495 0.1743
|
||
16 N :g500 0.2280 0.5655 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1559 -0.2480 0.0659 0.0000 1.0525 0.8171 -0.1667
|
||
2 N :dxy -0.7102 1.8997 -0.8554 -0.0000 -3.6371 -1.1619 3.0518
|
||
3 N :dxy 1.1915 -1.0816 -0.3900 0.0000 0.8363 0.0660 -0.2465
|
||
4 N :fxyz 0.0104 -0.0462 -0.0872 -0.0000 0.3941 -0.6010 0.5315
|
||
5 N :fxyz -0.0824 0.6806 1.2932 0.0000 -0.9464 0.5026 0.3748
|
||
6 N :g500 0.0621 -0.1136 0.0248 0.2103 0.3134 0.0536 -0.3329
|
||
7 N :g500 0.0621 -0.1136 0.0248 -0.2103 0.3134 0.0536 -0.3329
|
||
8 N :g500 0.0757 -0.1728 -0.0023 0.0000 0.9331 0.0802 -0.9405
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.6331
|
||
2 N :dxy 18.4769
|
||
3 N :dxy -1.1629
|
||
5 N :fxyz -0.5948
|
||
6 N :g500 -1.9802
|
||
7 N :g500 -1.9802
|
||
8 N :g500 -1.6601
|
||
|
||
Total CPU time used in SIRIUS : 0.66 seconds
|
||
Total wall time used in SIRIUS : 0.37 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 07:45:28 2020
|
||
Host name : nazare116
|
||
|
||
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 : -109.4610438435330053
|
||
Iter. 1: Coupled cluster CC2 energy : -109.4607646244872683
|
||
Iter. 2: Coupled cluster CC2 energy : -109.4665498321787993
|
||
Iter. 3: Coupled cluster CC2 energy : -109.4674965349608726
|
||
Iter. 4: Coupled cluster CC2 energy : -109.4674138770195384
|
||
Iter. 5: Coupled cluster CC2 energy : -109.4674102846696115
|
||
Iter. 6: Coupled cluster CC2 energy : -109.4674130208116907
|
||
Iter. 7: Coupled cluster CC2 energy : -109.4674129218581839
|
||
Iter. 8: Coupled cluster CC2 energy : -109.4674128547983116
|
||
Iter. 9: Coupled cluster CC2 energy : -109.4674128493270047
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.467412849327
|
||
Final 2-norm of the CC vector function: 5.37206290D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9946035315
|
||
|
||
Total MP2 energy: -109.4610438435
|
||
|
||
Total CC2 energy: -109.4674128493
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.5890754176 16.0295575159
|
||
2 0.6837400146 18.6055122370
|
||
3 0.7054424439 19.1960653785
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.878337431767491
|
||
@@ 1 2 -108.783672834725593
|
||
@@ 1 3 -108.761970405444302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6086 %
|
||
|
||
Double Excitation Contribution : 5.3914 %
|
||
|
||
||T1||/||T2|| : 4.1890
|
||
|
||
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 | | 0.957202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.049299 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.096039 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.046774 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.096039 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.046774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.194534
|
||
|
||
Printed all double excitations greater than 0.046439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0183 %
|
||
|
||
Double Excitation Contribution : 3.9817 %
|
||
|
||
||T1||/||T2|| : 4.9107
|
||
|
||
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 | | 0.772695 |
|
||
| 2 2 | 1 1 | 82 | | -0.332236 |
|
||
| 3 3 | 1 1 | 97 | | -0.332236 |
|
||
| 5 5 | 1 2 | 140 | | 0.354474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.050265 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.041161 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.066062 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.066062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.195978
|
||
|
||
Printed all double excitations greater than 0.039909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2642 %
|
||
|
||
Double Excitation Contribution : 2.7358 %
|
||
|
||
||T1||/||T2|| : 5.9625
|
||
|
||
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 | | 0.694070 |
|
||
| 3 3 | 1 1 | 97 | | -0.694070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.041667 |
|
||
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.041667 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.038100 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.038100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.197245
|
||
|
||
Printed all double excitations greater than 0.033081
|
||
|
||
--------------------------
|
||
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 0.5499475951 14.9648353050
|
||
2 0.6631731803 18.0458602074
|
||
3 0.6849424202 18.6382313591
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.917465254249151
|
||
@@ 1 2 -108.804239669008112
|
||
@@ 1 3 -108.782470429079567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4284 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5415 % / 1.0301 %
|
||
|
||
||T1||/||T2|| : 7.9139
|
||
|
||
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 | | 0.964068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.032277 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.032277 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.044023 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.044023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198422
|
||
|
||
|
||
Printed all double excitations greater than 0.025073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3985 % / 0.9120 %
|
||
|
||
||T1||/||T2|| : 8.6780
|
||
|
||
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 | | -0.800988 |
|
||
| 5 5 | 1 2 | 140 | | -0.539739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.030429 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.030429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.198685
|
||
|
||
|
||
Printed all double excitations greater than 0.022895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4009 % / 0.6912 %
|
||
|
||
||T1||/||T2|| : 9.5167
|
||
|
||
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 | | -0.308880 |
|
||
| 2 2 | 1 1 | 82 | | 0.644793 |
|
||
| 3 3 | 1 1 | 97 | | 0.644793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.027106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.020901
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5245093830 14.2726263433
|
||
2 0.6328935208 17.2219087572
|
||
3 0.6487436387 17.6532124059
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.942903466300436
|
||
@@ 2 2 -108.834519328575141
|
||
@@ 2 3 -108.818669210647201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2660 %
|
||
|
||
Double Excitation Contribution : 6.7340 %
|
||
|
||
||T1||/||T2|| : 3.7216
|
||
|
||
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 | | 0.941217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.136703 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.055236 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.108619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.193149
|
||
|
||
Printed all double excitations greater than 0.051900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1701 %
|
||
|
||
Double Excitation Contribution : 4.8299 %
|
||
|
||
||T1||/||T2|| : 4.4390
|
||
|
||
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 | | 0.319587 |
|
||
| 2 1 | 1 3 | 31 | | 0.915888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.059566 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.084962 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.086453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.195110
|
||
|
||
Printed all double excitations greater than 0.043954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5557 %
|
||
|
||
Double Excitation Contribution : 3.4443 %
|
||
|
||
||T1||/||T2|| : 5.2947
|
||
|
||
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 | | 0.925102 |
|
||
| 2 1 | 1 3 | 31 | | -0.299116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.064993 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.048548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.196526
|
||
|
||
Printed all double excitations greater than 0.037118
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4310094406 11.7283634867
|
||
2 0.6150982413 16.7376745709
|
||
3 0.6445644420 17.5394906796
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.036403408712246
|
||
@@ 2 2 -108.852314608026333
|
||
@@ 2 3 -108.822848407316357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5639 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3715 % / 1.0646 %
|
||
|
||
||T1||/||T2|| : 8.2844
|
||
|
||
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 | | 0.955369 |
|
||
| 6 5 | 2 2 | 98 | | 0.249002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035236 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.035164 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.048284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198559
|
||
|
||
|
||
Printed all double excitations greater than 0.023968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4584 % / 0.9116 %
|
||
|
||
||T1||/||T2|| : 8.4849
|
||
|
||
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 | | 0.625534 |
|
||
| 2 1 | 1 3 | 31 | | 0.752618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.032846 |
|
||
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.025240 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.036076 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.034930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198625
|
||
|
||
|
||
Printed all double excitations greater than 0.023409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3751 % / 0.9983 %
|
||
|
||
||T1||/||T2|| : 8.4743
|
||
|
||
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 | | 0.745391 |
|
||
| 2 1 | 1 3 | 31 | | -0.635182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.028063 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.029725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198622
|
||
|
||
|
||
Printed all double excitations greater than 0.023438
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5245093830 14.2726263433
|
||
2 0.6328935208 17.2219087572
|
||
3 0.6487436387 17.6532124059
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.942903466300450
|
||
@@ 3 2 -108.834519328575183
|
||
@@ 3 3 -108.818669210647201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2660 %
|
||
|
||
Double Excitation Contribution : 6.7340 %
|
||
|
||
||T1||/||T2|| : 3.7216
|
||
|
||
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 | | 0.941217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.108619 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.136703 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.055236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.193149
|
||
|
||
Printed all double excitations greater than 0.051900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1701 %
|
||
|
||
Double Excitation Contribution : 4.8299 %
|
||
|
||
||T1||/||T2|| : 4.4390
|
||
|
||
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 | | 0.319587 |
|
||
| 3 1 | 1 3 | 31 | | 0.915888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.059566 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.086453 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.084962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.195110
|
||
|
||
Printed all double excitations greater than 0.043954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5557 %
|
||
|
||
Double Excitation Contribution : 3.4443 %
|
||
|
||
||T1||/||T2|| : 5.2947
|
||
|
||
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 | | 0.925102 |
|
||
| 3 1 | 1 3 | 31 | | -0.299116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.048548 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.064993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.196526
|
||
|
||
Printed all double excitations greater than 0.037118
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4310094406 11.7283634867
|
||
2 0.6150982413 16.7376745709
|
||
3 0.6445644420 17.5394906796
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.036403408712260
|
||
@@ 3 2 -108.852314608026361
|
||
@@ 3 3 -108.822848407316371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5639 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3715 % / 1.0646 %
|
||
|
||
||T1||/||T2|| : 8.2844
|
||
|
||
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 | | 0.955369 |
|
||
| 7 5 | 2 2 | 98 | | 0.249002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.048284 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.035236 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.035164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198559
|
||
|
||
|
||
Printed all double excitations greater than 0.023968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4584 % / 0.9116 %
|
||
|
||
||T1||/||T2|| : 8.4849
|
||
|
||
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 | | 0.625534 |
|
||
| 3 1 | 1 3 | 31 | | 0.752618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.032846 |
|
||
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.025240 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.034930 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.036076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198625
|
||
|
||
|
||
Printed all double excitations greater than 0.023409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3751 % / 0.9983 %
|
||
|
||
||T1||/||T2|| : 8.4743
|
||
|
||
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 | | 0.745391 |
|
||
| 3 1 | 1 3 | 31 | | -0.635182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.029725 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.028063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198622
|
||
|
||
|
||
Printed all double excitations greater than 0.023438
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7054426914 19.1960721137
|
||
2 0.7103709713 19.3301774319
|
||
3 0.9723685752 26.4594948926
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.761970157928801
|
||
@@ 4 2 -108.757041878019479
|
||
@@ 4 3 -108.495044274158289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8433 %
|
||
|
||
Double Excitation Contribution : 3.1567 %
|
||
|
||
||T1||/||T2|| : 5.5389
|
||
|
||
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 | | 0.692566 |
|
||
| 3 2 | 1 1 | 25 | | 0.692566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042440 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040717 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040717 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196818
|
||
|
||
Printed all double excitations greater than 0.035534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0131 %
|
||
|
||
Double Excitation Contribution : 2.9869 %
|
||
|
||
||T1||/||T2|| : 5.6991
|
||
|
||
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 | | 0.693238 |
|
||
| 3 2 | 1 1 | 25 | | -0.693238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.037803 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.037803 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.037803 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.037803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196990
|
||
|
||
Printed all double excitations greater than 0.034565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0756 %
|
||
|
||
Double Excitation Contribution : 4.9244 %
|
||
|
||
||T1||/||T2|| : 4.3940
|
||
|
||
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 | | 0.973904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.045954 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.049690 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.086029 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.086029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.195013
|
||
|
||
Printed all double excitations greater than 0.044382
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6981610737 18.9979292160
|
||
2 0.7109694713 19.3464634455
|
||
3 0.9653741979 26.2691682042
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.769251775659413
|
||
@@ 4 2 -108.756443378011028
|
||
@@ 4 3 -108.502038651472731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2261 % / 0.6741 %
|
||
|
||
||T1||/||T2|| : 10.4927
|
||
|
||
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 | | 0.699623 |
|
||
| 3 2 | 1 1 | 25 | | 0.699623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.003937 |
|
||
| 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.003937 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006151 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.003795 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004800 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006685 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.004724 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.003962 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004842 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009706 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.004965 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008780 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004800 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006685 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.003962 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.004724 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006151 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.003795 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004509 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007789 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.009055 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007789 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004509 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006659 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.009892 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004842 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009706 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008780 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.004965 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006659 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.009892 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.008950 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.013130 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009128 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009975 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.007593 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.008780 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.008881 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.011897 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004309 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.004729 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.004509 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.008079 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004671 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.004147 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017315 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.005246 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008489 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | -0.004061 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.003918 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005156 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006734 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004437 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016445 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010641 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.009058 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016445 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009058 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.008881 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.011897 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.004309 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.004729 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.004509 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.008079 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004671 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004147 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | -0.004061 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.003918 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005156 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006734 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004437 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017315 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.005246 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008489 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.008950 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.013130 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009128 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009975 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.007593 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.008780 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010641 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004881 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008942 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.004232 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004881 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008942 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.004232 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.003854 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.008383 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.003931 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.010871 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004639 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.004350 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.013258 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005345 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | -0.004030 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.004895 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.010871 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004639 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.003854 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.003931 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.008383 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.013258 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005345 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.004895 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | -0.004030 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.004350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199098
|
||
|
||
|
||
Printed all double excitations greater than 0.003795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2360 % / 0.7580 %
|
||
|
||
||T1||/||T2|| : 9.9802
|
||
|
||
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 | | 0.700377 |
|
||
| 3 2 | 1 1 | 25 | | -0.700377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.019986 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199004
|
||
|
||
|
||
Printed all double excitations greater than 0.019940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4615 % / 1.0879 %
|
||
|
||
||T1||/||T2|| : 7.9713
|
||
|
||
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 | | 0.988820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.031973 |
|
||
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.031973 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.042949 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.042949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198445
|
||
|
||
|
||
Printed all double excitations greater than 0.024895
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
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 0.4292473911 11.6804156794
|
||
2 0.5846440260 15.9089732180
|
||
3 0.6078280615 16.5398429141
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.038165458261389
|
||
@@ 5 2 -108.882768823311906
|
||
@@ 5 3 -108.859584787861479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7418 %
|
||
|
||
Double Excitation Contribution : 2.2582 %
|
||
|
||
||T1||/||T2|| : 6.5790
|
||
|
||
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 | | -0.678995 |
|
||
| 7 3 | 1 1 | 101 | | 0.678995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.032584 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.032584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.197729
|
||
|
||
Printed all double excitations greater than 0.030055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3648 %
|
||
|
||
Double Excitation Contribution : 3.6352 %
|
||
|
||
||T1||/||T2|| : 5.1487
|
||
|
||
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 | | 0.331376 |
|
||
| 5 1 | 1 3 | 57 | | 0.590971 |
|
||
| 6 2 | 1 1 | 85 | | 0.490465 |
|
||
| 7 3 | 1 1 | 101 | | 0.490465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.039721 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.041208 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.041208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.196331
|
||
|
||
Printed all double excitations greater than 0.038132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7605 %
|
||
|
||
Double Excitation Contribution : 5.2395 %
|
||
|
||
||T1||/||T2|| : 4.2528
|
||
|
||
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 | | -0.317234 |
|
||
| 5 1 | 1 3 | 57 | | 0.720491 |
|
||
| 6 2 | 1 1 | 85 | | -0.384521 |
|
||
| 7 3 | 1 1 | 101 | | -0.384521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.084115 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.049561 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.084115 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.049561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.194690
|
||
|
||
Printed all double excitations greater than 0.045780
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
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 0.3329655752 9.0604541963
|
||
2 0.3733967016 10.1606411107
|
||
3 0.5790790048 15.7575412885
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.134447274095749
|
||
@@ 5 2 -109.094016147700700
|
||
@@ 5 3 -108.888333844490120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1565 % / 0.3424 %
|
||
|
||
||T1||/||T2|| : 14.1224
|
||
|
||
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 | | 0.668322 |
|
||
| 6 2 | 2 1 | 86 | | 0.211523 |
|
||
| 7 3 | 1 1 | 101 | | 0.668322 |
|
||
| 7 3 | 2 1 | 102 | | 0.211523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.002856 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003270 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.002856 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003270 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.002882 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007133 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008543 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003256 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006469 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003056 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.002895 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003848 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003153 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.002927 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003280 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010467 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004969 |
|
||
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | -0.002954 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003153 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.002927 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003056 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003848 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003280 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004969 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003587 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003133 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008543 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008540 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003256 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003141 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006469 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005623 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010467 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.002882 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007133 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006127 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.002895 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005450 |
|
||
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.002954 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003238 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003121 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.002989 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003121 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.002989 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003566 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007391 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004515 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003317 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007391 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004515 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.003317 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005369 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.003146 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004151 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003229 |
|
||
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003005 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003260 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003102 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005369 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003146 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.003842 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003756 |
|
||
| 6 1 1 2 | 10 7 3 1 | 42 52 | (+) 34246 | 0.002831 |
|
||
| 6 1 1 2 | 13 7 3 1 | 45 52 | (+) 34249 | 0.002900 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004327 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.006933 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003024 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007282 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005211 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006227 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003650 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.002959 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007282 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005211 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003114 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003566 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007391 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004515 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.003317 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007391 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004515 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003317 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004151 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003229 |
|
||
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003005 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003260 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003102 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005369 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.003146 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005369 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003146 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007282 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005211 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003756 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006227 |
|
||
| 7 1 1 3 | 10 7 2 1 | 26 60 | (+) 47910 | 0.002831 |
|
||
| 7 1 1 3 | 13 7 2 1 | 29 60 | (+) 47913 | 0.002900 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003650 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | -0.002959 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.003842 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004327 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006933 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003024 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007282 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005211 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003114 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003153 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003153 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008540 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003141 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005623 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006127 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005450 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003587 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003238 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199500
|
||
|
||
|
||
Printed all double excitations greater than 0.002825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1292 % / 0.3987 %
|
||
|
||
||T1||/||T2|| : 13.7269
|
||
|
||
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 | | 0.674977 |
|
||
| 7 3 | 1 1 | 101 | | -0.674977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003092 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003193 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003092 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003193 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.002990 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007312 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.010314 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003349 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006572 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003875 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.007320 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003146 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006284 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003029 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003557 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004184 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003731 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003332 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003850 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003245 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.002971 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003723 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010812 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003147 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004466 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.002930 |
|
||
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | -0.003173 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003245 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.002971 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003875 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003557 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.003723 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003147 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004466 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.002930 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004184 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003332 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003850 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007745 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004485 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.010314 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.006743 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.003349 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006572 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010812 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.002990 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007312 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.007320 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003446 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003146 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006284 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003029 |
|
||
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | 0.003173 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003731 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003625 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007374 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004613 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003311 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003950 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003266 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004311 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003400 |
|
||
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003070 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003338 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003143 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005081 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003100 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.004513 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003940 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004134 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004522 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007530 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003253 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.002972 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.006966 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005090 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003059 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003096 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003625 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003950 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003266 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007374 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004613 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003311 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004311 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003400 |
|
||
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | -0.003070 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003338 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003143 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005081 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003100 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003059 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003940 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004134 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.002972 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.004513 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004522 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007530 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003253 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.006966 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005090 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003096 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003967 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.003616 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.002910 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.003932 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003582 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.003764 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003967 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.003616 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.002910 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007745 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004485 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006743 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.003932 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003446 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003582 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.003764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
|
||
Printed all single excitations greater than 0.199471
|
||
|
||
|
||
Printed all double excitations greater than 0.002906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4249 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5172 % / 1.0579 %
|
||
|
||
||T1||/||T2|| : 7.9050
|
||
|
||
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 | | 0.955876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043283 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043283 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.029973 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.029973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
|
||
Printed all single excitations greater than 0.198419
|
||
|
||
|
||
Printed all double excitations greater than 0.025100
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.100
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3702954381 10.0762514363
|
||
2 0.6876991400 18.7132455198
|
||
3 0.7424787023 20.2038732359
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.097117411265771
|
||
@@ 6 2 -108.779713709310727
|
||
@@ 6 3 -108.724934147029359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3782 %
|
||
|
||
Double Excitation Contribution : 4.6218 %
|
||
|
||
||T1||/||T2|| : 4.5427
|
||
|
||
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 | | 0.948179 |
|
||
| 6 1 | 2 3 | 34 | | 0.216015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.083943 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.045531 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.105233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195323
|
||
|
||
Printed all double excitations greater than 0.042997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4698 %
|
||
|
||
Double Excitation Contribution : 3.5302 %
|
||
|
||
||T1||/||T2|| : 5.2275
|
||
|
||
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 | | 0.972811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.039743 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.061546 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054487 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.053292 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.037923 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.046853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.196438
|
||
|
||
Printed all double excitations greater than 0.037578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8607 %
|
||
|
||
Double Excitation Contribution : 6.1393 %
|
||
|
||
||T1||/||T2|| : 3.9101
|
||
|
||
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 | | 0.954775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.105763 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.104919 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.055385 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.050668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.193763
|
||
|
||
Printed all double excitations greater than 0.049555
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.100
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3228794910 8.7859978827
|
||
2 0.6775721769 18.4376768347
|
||
3 0.7366326985 20.0447953797
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.144533358340539
|
||
@@ 6 2 -108.789840672459775
|
||
@@ 6 3 -108.730780150855182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8471 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3364 % / 0.8165 %
|
||
|
||
||T1||/||T2|| : 9.2594
|
||
|
||
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 | | 0.959550 |
|
||
| 6 1 | 2 3 | 34 | | 0.247432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.040501 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029665 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.029539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198844
|
||
|
||
|
||
Printed all double excitations greater than 0.021475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3489 % / 0.8005 %
|
||
|
||
||T1||/||T2|| : 9.2734
|
||
|
||
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 | | 0.959610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.029286 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.026451 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.022749 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.024824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.198847
|
||
|
||
|
||
Printed all double excitations greater than 0.021443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5150 % / 1.3439 %
|
||
|
||
||T1||/||T2|| : 7.2661
|
||
|
||
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 | | 0.925838 |
|
||
| 5 2 | 1 1 | 49 | | -0.199573 |
|
||
| 6 1 | 2 3 | 34 | | -0.264687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (+) 11231 | 0.034825 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.048425 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.038831 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.047061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198132
|
||
|
||
|
||
Printed all double excitations greater than 0.027268
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.100
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3702954381 10.0762514363
|
||
2 0.6876991400 18.7132455198
|
||
3 0.7424787023 20.2038732359
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.097117411265785
|
||
@@ 7 2 -108.779713709310712
|
||
@@ 7 3 -108.724934147029401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3782 %
|
||
|
||
Double Excitation Contribution : 4.6218 %
|
||
|
||
||T1||/||T2|| : 4.5427
|
||
|
||
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 | | 0.948179 |
|
||
| 7 1 | 2 3 | 34 | | 0.216015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.105233 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.045531 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.083943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195323
|
||
|
||
Printed all double excitations greater than 0.042997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4698 %
|
||
|
||
Double Excitation Contribution : 3.5302 %
|
||
|
||
||T1||/||T2|| : 5.2275
|
||
|
||
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 | | 0.972811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.039743 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.053292 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.037923 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.046853 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054487 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.061546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.196438
|
||
|
||
Printed all double excitations greater than 0.037578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8607 %
|
||
|
||
Double Excitation Contribution : 6.1393 %
|
||
|
||
||T1||/||T2|| : 3.9101
|
||
|
||
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 | | 0.954775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.104919 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.105763 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.055385 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.050668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.193763
|
||
|
||
Printed all double excitations greater than 0.049555
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.100
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3228794910 8.7859978827
|
||
2 0.6775721769 18.4376768347
|
||
3 0.7366326985 20.0447953797
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.144533358340567
|
||
@@ 7 2 -108.789840672459761
|
||
@@ 7 3 -108.730780150855210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8471 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3364 % / 0.8165 %
|
||
|
||
||T1||/||T2|| : 9.2594
|
||
|
||
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 | | 0.959550 |
|
||
| 7 1 | 2 3 | 34 | | 0.247432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029665 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.029539 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.040501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198844
|
||
|
||
|
||
Printed all double excitations greater than 0.021475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3489 % / 0.8005 %
|
||
|
||
||T1||/||T2|| : 9.2734
|
||
|
||
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 | | 0.959610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.022749 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.024824 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.026451 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.029286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.198847
|
||
|
||
|
||
Printed all double excitations greater than 0.021443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5150 % / 1.3439 %
|
||
|
||
||T1||/||T2|| : 7.2661
|
||
|
||
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 | | 0.925838 |
|
||
| 5 3 | 1 1 | 57 | | -0.199573 |
|
||
| 7 1 | 2 3 | 34 | | -0.264687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.038831 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.047061 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (+) 9439 | 0.034825 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.048425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198132
|
||
|
||
|
||
Printed all double excitations greater than 0.027268
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4101168357 11.1598467874
|
||
2 0.4292473613 11.6804148698
|
||
3 0.8633646052 23.4933459858
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.057296013619592
|
||
@@ 8 2 -109.038165488015650
|
||
@@ 8 3 -108.604048244110075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0773 %
|
||
|
||
Double Excitation Contribution : 1.9227 %
|
||
|
||
||T1||/||T2|| : 7.1421
|
||
|
||
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 | | -0.676148 |
|
||
| 7 2 | 1 1 | 25 | | 0.676148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006394 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006394 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008391 |
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.006054 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007709 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007007 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007502 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007708 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006086 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007350 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.005849 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | -0.006350 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | 0.006350 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.005984 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.011710 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.013037 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010388 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007957 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.008069 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007237 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017631 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.010832 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007957 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009821 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.007695 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.005849 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007350 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.005849 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.005984 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007237 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017631 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.010831 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007957 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009821 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.011710 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.013037 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010388 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007957 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.008069 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.007695 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.005849 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007007 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007502 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007708 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006086 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008391 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | 0.006054 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007709 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.007462 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.015674 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.009448 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.006844 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.015674 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.009448 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.006844 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009006 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007202 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.005852 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | 0.006287 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006825 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.006536 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.011402 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.006438 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.011402 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.006438 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.008260 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.008260 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.015253 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.015254 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.010566 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010566 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006423 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.007462 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.015674 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.009448 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.006844 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.015674 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.009448 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.006844 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.011402 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.006438 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009006 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007201 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.005852 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006287 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006825 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.006536 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.011402 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.006438 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.015253 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.008260 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.008260 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.010566 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.015254 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010566 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006423 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.007350 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.005849 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.008379 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.006536 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007957 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.008703 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006468 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010087 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.007961 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.005984 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.005660 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006468 |
|
||
| 7 1 2 1 | 8 8 1 3 | 32 62 | 41860 | 0.005591 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.008057 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.007695 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.005849 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009445 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.005813 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.012852 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.011130 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007957 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.006908 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006221 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007638 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.007350 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.005849 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.012852 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.011130 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007957 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.006908 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.007961 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.005984 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.005660 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.008056 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.007695 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.008379 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.006536 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007957 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.005849 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009445 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006220 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010087 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006468 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007638 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.008703 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006467 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.005814 |
|
||
| 6 3 3 3 | 15 3 1 1 | 55 99 | 44547 | -0.005592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.198068
|
||
|
||
Printed all double excitations greater than 0.005546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7418 %
|
||
|
||
Double Excitation Contribution : 2.2582 %
|
||
|
||
||T1||/||T2|| : 6.5790
|
||
|
||
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 | | 0.678996 |
|
||
| 7 2 | 1 1 | 25 | | 0.678995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.032584 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.032584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.197729
|
||
|
||
Printed all double excitations greater than 0.030055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1906 %
|
||
|
||
Double Excitation Contribution : 3.8094 %
|
||
|
||
||T1||/||T2|| : 5.0250
|
||
|
||
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 | | 0.671444 |
|
||
| 7 2 | 2 1 | 26 | | 0.671317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.007954 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009003 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.032498 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010240 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.038566 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012248 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007938 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.038561 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012246 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.007936 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.032502 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010242 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009001 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007957 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.011542 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.012949 |
|
||
| 6 3 1 1 | 10 3 2 2 | 26 18 | 13864 | 0.009176 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | -0.010053 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.015288 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.015095 |
|
||
| 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.013714 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.017186 |
|
||
| 5 3 2 1 | 16 3 1 2 | 64 18 | 13902 | 0.015237 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.012563 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.017935 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.008048 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.011301 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | 17597 | 0.009108 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.012946 |
|
||
| 7 2 1 1 | 2 3 2 2 | 18 18 | 26624 | -0.009175 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.011539 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | -0.010053 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.015292 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.015091 |
|
||
| 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.013714 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.017183 |
|
||
| 5 2 3 1 | 8 3 1 2 | 64 18 | 26670 | 0.015236 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.012560 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008050 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | 0.017938 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | 0.011303 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | 31261 | 0.009110 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.038339 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.016942 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.031506 |
|
||
| 8 1 1 1 | 2 6 2 3 | 10 60 | 41694 | -0.011645 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.011638 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.027468 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.026594 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.020217 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016079 |
|
||
| 7 1 2 1 | 1 6 1 3 | 25 60 | 41709 | -0.008931 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.011025 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.023752 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.008741 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.013886 |
|
||
| 6 1 3 1 | 8 4 1 3 | 48 58 | 41588 | -0.007821 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.019235 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.019865 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.034993 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.014963 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.014670 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.020566 |
|
||
| 4 1 5 1 | 5 6 2 3 | 69 60 | 41753 | -0.015505 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.035001 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014966 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.026600 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.020220 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.016081 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.023756 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008743 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.013888 |
|
||
| 6 2 3 2 | 16 14 1 1 | 56 95 | 44260 | -0.007822 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.038346 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.016944 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.019240 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.019870 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.014672 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.027476 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | 44366 | -0.008932 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.011026 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.020571 |
|
||
| 8 3 1 3 | 5 2 1 1 | 5 98 | 44425 | -0.015506 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.031514 |
|
||
| 7 3 2 3 | 9 1 1 1 | 33 97 | 44381 | -0.011646 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.011640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.196154
|
||
|
||
Printed all double excitations greater than 0.007807
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3733962586 10.1606290565
|
||
2 0.4094020461 11.1403963737
|
||
3 0.8546542723 23.2563257698
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.094016590683864
|
||
@@ 8 2 -109.058010803192133
|
||
@@ 8 3 -108.612758577042456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1292 % / 0.3987 %
|
||
|
||
||T1||/||T2|| : 13.7268
|
||
|
||
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 | | 0.674983 |
|
||
| 7 2 | 1 1 | 25 | | 0.674972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.003092 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.003092 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.002952 |
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.002963 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003193 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004019 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003356 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003958 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | -0.002926 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003246 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003193 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003194 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004907 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006052 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004952 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003614 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.005916 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007251 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005709 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004423 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003246 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007743 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.005915 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004484 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007250 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006744 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005709 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004423 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004908 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006053 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004952 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003615 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004019 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003446 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003355 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003958 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | -0.002925 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.002952 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.002963 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003193 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003625 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007374 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004613 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.003311 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.003950 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003266 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004311 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003401 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003070 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003338 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003144 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005080 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | 0.003100 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.004512 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.003940 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.004135 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003059 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004522 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.007530 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003253 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003582 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | 0.002972 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006966 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005090 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003096 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003625 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.003950 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003266 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007374 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.004613 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.003311 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005080 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | 0.003100 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004311 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003401 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003070 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003338 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003144 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006966 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.003940 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.004135 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | -0.002972 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003059 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005090 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.004513 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004522 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.007530 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003253 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003582 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003096 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003967 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003616 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.002971 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003814 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003140 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003932 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.002949 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.004722 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003722 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.002910 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003087 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003875 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003764 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003147 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004466 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006985 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004184 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.002931 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003558 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003967 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003616 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.002971 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006984 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004184 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003722 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.002910 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003876 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003765 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007744 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003813 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004485 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003140 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006744 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003932 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003147 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004466 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.002932 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.004721 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003447 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003088 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003558 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.002948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
|
||
Printed all single excitations greater than 0.199471
|
||
|
||
|
||
Printed all double excitations greater than 0.002906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1604 % / 0.5388 %
|
||
|
||
||T1||/||T2|| : 11.9171
|
||
|
||
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 | | 0.680271 |
|
||
| 7 2 | 1 1 | 25 | | -0.680244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003369 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005308 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003451 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004644 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.004187 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | -0.003697 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.007616 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004710 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | 0.004129 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006876 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007807 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005976 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004879 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | -0.003801 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | -0.003870 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | 0.004187 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | 0.003697 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.007854 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.006884 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.005580 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.007808 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007360 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005975 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | 0.004879 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.007616 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004710 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.004129 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | 0.003800 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | 0.003869 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005309 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.004039 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003451 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004643 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003369 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003754 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.004158 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003400 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004158 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003400 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.015948 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.004914 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.004877 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.009058 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.013548 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005659 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.004811 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003433 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004574 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003989 |
|
||
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.005625 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004568 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.007719 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.003800 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003561 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.005625 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | 0.003753 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004158 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003399 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.004158 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.003399 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.015948 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004913 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004878 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.013548 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005659 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.004810 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | -0.003432 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.003989 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | 0.003561 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.005625 |
|
||
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.005625 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.004570 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004568 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.007719 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003801 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004186 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003697 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004538 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.003410 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006154 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.003999 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004015 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004049 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003870 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003391 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004748 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003487 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.007443 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004346 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003838 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004187 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003697 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007443 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004346 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003999 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004049 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003870 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007850 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.005580 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004537 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007360 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003410 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003392 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004749 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006155 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.004039 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004015 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003839 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199300
|
||
|
||
|
||
Printed all double excitations greater than 0.003345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3050 % / 0.8830 %
|
||
|
||
||T1||/||T2|| : 9.1202
|
||
|
||
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 | | 0.671139 |
|
||
| 7 2 | 2 1 | 26 | | 0.671024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006427 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.006884 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.012890 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.015873 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.004781 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.015870 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004781 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (+) 7029 | -0.004388 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.012892 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.018424 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.006883 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | -0.009227 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006428 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.006326 |
|
||
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | 0.004521 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | -0.005877 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009677 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.009663 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005275 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.006238 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005276 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.010222 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.005857 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007101 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | 0.009438 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005974 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | 0.005795 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.005279 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | 0.005874 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.006323 |
|
||
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | 0.004521 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009677 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.009662 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.006239 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.010220 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.005858 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | -0.006076 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | -0.006270 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007103 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | 0.009440 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005977 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | 0.005796 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.005280 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.016601 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007697 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.016541 |
|
||
| 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | 0.005764 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | -0.006732 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.014628 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007194 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.013353 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.007230 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.010529 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006457 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008316 |
|
||
| 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.005496 |
|
||
| 7 1 2 1 | 1 6 1 3 | 25 60 | (-) 41709 | 0.004414 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.006466 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.012149 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004365 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.007308 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.009785 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.009965 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.008174 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.010130 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.015159 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006719 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | -0.007323 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.007559 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.010573 |
|
||
| 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | 0.007913 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.015159 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006719 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.007192 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.013349 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.007232 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.010531 |
|
||
| 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.005499 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006458 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008316 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.012152 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004366 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.007309 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.016602 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007697 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (+) 44202 | 0.004389 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.009788 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.009968 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.008176 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.010133 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | -0.007326 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.007562 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.018429 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.014632 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (-) 44366 | 0.004415 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | 0.009231 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.006468 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.010576 |
|
||
| 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | 0.007915 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.016545 |
|
||
| 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | 0.005765 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | -0.006735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.198808
|
||
|
||
|
||
Printed all double excitations greater than 0.004360
|
||
|
||
|
||
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 : -109.4674128493270047
|
||
Iter. 1: Coupled cluster CCSD energy : -109.4492762386867923
|
||
Iter. 2: Coupled cluster CCSD energy : -109.4582284976594764
|
||
Iter. 3: Coupled cluster CCSD energy : -109.4599051990010992
|
||
Iter. 4: Coupled cluster CCSD energy : -109.4603239627222138
|
||
Iter. 5: Coupled cluster CCSD energy : -109.4603836177652880
|
||
Iter. 6: Coupled cluster CCSD energy : -109.4603986882909226
|
||
Iter. 7: Coupled cluster CCSD energy : -109.4604008903815213
|
||
Iter. 8: Coupled cluster CCSD energy : -109.4604010570944865
|
||
Iter. 9: Coupled cluster CCSD energy : -109.4604010310589501
|
||
Iter. 10: Coupled cluster CCSD energy : -109.4604010531751896
|
||
Iter. 11: Coupled cluster CCSD energy : -109.4604010502589659
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.460401050259
|
||
Final 2-norm of the CC vector function: 1.60515819D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9946035315
|
||
|
||
Total RSTAR energy: -109.4674128493
|
||
|
||
Total CCSD energy: -109.4604010503
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.5961093477 16.2209604913
|
||
2 0.6807378930 18.5238203521
|
||
3 0.6928600373 18.8536806791
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.864291702562824
|
||
@@ 1 2 -108.779663157280240
|
||
@@ 1 3 -108.767541012944577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0632 %
|
||
|
||
Double Excitation Contribution : 5.9368 %
|
||
|
||
||T1||/||T2|| : 3.9805
|
||
|
||
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 | | 0.951461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.055167 |
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.049114 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.049114 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.088700 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.088700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.193972
|
||
|
||
Printed all double excitations greater than 0.048731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2487 %
|
||
|
||
Double Excitation Contribution : 5.7513 %
|
||
|
||
||T1||/||T2|| : 4.0481
|
||
|
||
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 | | 0.687440 |
|
||
| 2 2 | 1 1 | 82 | | -0.364684 |
|
||
| 3 3 | 1 1 | 97 | | -0.364684 |
|
||
| 5 5 | 1 2 | 140 | | 0.435771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.050389 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.055481 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.055481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.194164
|
||
|
||
Printed all double excitations greater than 0.047964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8161 %
|
||
|
||
Double Excitation Contribution : 4.1839 %
|
||
|
||
||T1||/||T2|| : 4.7855
|
||
|
||
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 | | 0.688480 |
|
||
| 3 3 | 1 1 | 97 | | -0.688480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.059612 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.059612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.195771
|
||
|
||
Printed all double excitations greater than 0.040909
|
||
|
||
--------------------------
|
||
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 0.5542047512 15.0806784165
|
||
2 0.6632330471 18.0474892667
|
||
3 0.6764560696 18.4073060123
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.906196299037177
|
||
@@ 1 2 -108.797168003111850
|
||
@@ 1 3 -108.783944980612333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3609 % / 1.1213 %
|
||
|
||
||T1||/||T2|| : 8.1528
|
||
|
||
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 | | 0.955237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.041900 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.041900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.198512
|
||
|
||
|
||
Printed all double excitations greater than 0.024349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4949 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2766 % / 1.2285 %
|
||
|
||
||T1||/||T2|| : 8.0896
|
||
|
||
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 | | -0.774558 |
|
||
| 5 5 | 1 2 | 140 | | -0.540054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.030185 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.030185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
|
||
Printed all single excitations greater than 0.198489
|
||
|
||
|
||
Printed all double excitations greater than 0.024536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3193 % / 0.8079 %
|
||
|
||
||T1||/||T2|| : 9.3658
|
||
|
||
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 | | -0.269676 |
|
||
| 2 2 | 1 1 | 82 | | 0.660771 |
|
||
| 3 3 | 1 1 | 97 | | 0.660771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.026495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.021234
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5141473307 13.9906605554
|
||
2 0.6352851382 17.2869879772
|
||
3 0.6429360647 17.4951802782
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.946253719587915
|
||
@@ 2 2 -108.825115912103811
|
||
@@ 2 3 -108.817464985587421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2855 %
|
||
|
||
Double Excitation Contribution : 11.7145 %
|
||
|
||
||T1||/||T2|| : 2.7453
|
||
|
||
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 | | 0.912944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.215041 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.071487 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.122076 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.091049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.187921
|
||
|
||
Printed all double excitations greater than 0.068453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6029 %
|
||
|
||
Double Excitation Contribution : 4.3971 %
|
||
|
||
||T1||/||T2|| : 4.6629
|
||
|
||
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 | | 0.778814 |
|
||
| 2 1 | 1 3 | 31 | | 0.576147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.044096 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.053943 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.045278 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.049338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.195554
|
||
|
||
Printed all double excitations greater than 0.041938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8234 %
|
||
|
||
Double Excitation Contribution : 5.1766 %
|
||
|
||
||T1||/||T2|| : 4.2799
|
||
|
||
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 | | 0.640823 |
|
||
| 2 1 | 1 3 | 31 | | -0.720741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.050491 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.050389 |
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | 16114 | -0.050247 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.067001 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.065644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.194755
|
||
|
||
Printed all double excitations greater than 0.045504
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4262006779 11.5975103982
|
||
2 0.6137729835 16.7016124704
|
||
3 0.6393686610 17.3981062852
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.034200372311972
|
||
@@ 2 2 -108.846628066806730
|
||
@@ 2 3 -108.821032389299717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2148 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2407 % / 1.5446 %
|
||
|
||
||T1||/||T2|| : 7.4172
|
||
|
||
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 | | 0.951493 |
|
||
| 6 5 | 2 2 | 98 | | 0.255134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035402 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.029530 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.063467 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.026842 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.031120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198207
|
||
|
||
|
||
Printed all double excitations greater than 0.026722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2961 % / 0.9091 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.784864 |
|
||
| 2 1 | 1 3 | 31 | | 0.577474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.022236 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022996 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.027736 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.024454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
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 : 17.3981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2891 % / 1.5558 %
|
||
|
||
||T1||/||T2|| : 7.2940
|
||
|
||
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 | | 0.560238 |
|
||
| 2 1 | 1 3 | 31 | | -0.802702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | -0.030308 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.033746 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.036335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198146
|
||
|
||
|
||
Printed all double excitations greater than 0.027166
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5141473307 13.9906605554
|
||
2 0.6352851382 17.2869879772
|
||
3 0.6429360647 17.4951802782
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.946253719587901
|
||
@@ 3 2 -108.825115912103882
|
||
@@ 3 3 -108.817464985587534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2855 %
|
||
|
||
Double Excitation Contribution : 11.7145 %
|
||
|
||
||T1||/||T2|| : 2.7453
|
||
|
||
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 | | 0.912944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.122076 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.215041 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.071487 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.091049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.187921
|
||
|
||
Printed all double excitations greater than 0.068453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6029 %
|
||
|
||
Double Excitation Contribution : 4.3971 %
|
||
|
||
||T1||/||T2|| : 4.6629
|
||
|
||
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 | | 0.778814 |
|
||
| 3 1 | 1 3 | 31 | | 0.576147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.044096 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.053943 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.049338 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.045278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.195554
|
||
|
||
Printed all double excitations greater than 0.041938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8234 %
|
||
|
||
Double Excitation Contribution : 5.1766 %
|
||
|
||
||T1||/||T2|| : 4.2799
|
||
|
||
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 | | 0.640823 |
|
||
| 3 1 | 1 3 | 31 | | -0.720741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.050491 |
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | 16129 | -0.050247 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.050389 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.065644 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.067001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.194755
|
||
|
||
Printed all double excitations greater than 0.045504
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4262006779 11.5975103982
|
||
2 0.6137729835 16.7016124704
|
||
3 0.6393686610 17.3981062852
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.034200372311972
|
||
@@ 3 2 -108.846628066806787
|
||
@@ 3 3 -108.821032389299845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2148 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2407 % / 1.5446 %
|
||
|
||
||T1||/||T2|| : 7.4172
|
||
|
||
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 | | 0.951493 |
|
||
| 7 5 | 2 2 | 98 | | 0.255134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.063467 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026842 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.035402 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.029530 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.031120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198207
|
||
|
||
|
||
Printed all double excitations greater than 0.026722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2961 % / 0.9091 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.784864 |
|
||
| 3 1 | 1 3 | 31 | | 0.577474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.022236 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022996 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.024454 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.027736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
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 : 17.3981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2891 % / 1.5558 %
|
||
|
||
||T1||/||T2|| : 7.2940
|
||
|
||
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 | | 0.560238 |
|
||
| 3 1 | 1 3 | 31 | | -0.802702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | -0.030308 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.036335 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.033746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198146
|
||
|
||
|
||
Printed all double excitations greater than 0.027166
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6928600267 18.8536803901
|
||
2 0.6984892187 19.0068584956
|
||
3 0.8581123254 23.3504241823
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.767541023564903
|
||
@@ 4 2 -108.761911831594745
|
||
@@ 4 3 -108.602288724838346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1933 %
|
||
|
||
Double Excitation Contribution : 4.8067 %
|
||
|
||
||T1||/||T2|| : 4.4502
|
||
|
||
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 | | 0.686239 |
|
||
| 3 2 | 1 1 | 25 | | 0.686239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | 1696 | -0.011317 |
|
||
| 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | 0.009006 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.009849 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009849 |
|
||
| 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | 0.009006 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.013040 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.010104 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.010361 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.009228 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.011461 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.008892 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.022706 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.012954 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.026895 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.012949 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.011461 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.008892 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.010361 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.013040 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.009228 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010104 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015269 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | 5982 | -0.018637 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | 5983 | 0.010437 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | 6094 | 0.010437 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | 6208 | -0.011420 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | 5113 | -0.010852 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015269 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.027465 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.022706 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.026895 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | 0.012954 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | 0.012949 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.027465 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.029958 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.018913 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.018844 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.026479 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.009641 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.018725 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.009058 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040026 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.012100 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | 0.014893 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.010503 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.038971 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | 0.017473 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.038971 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.017473 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.026479 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.009641 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.018725 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.009058 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010503 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040026 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012100 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.014893 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.029958 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.018913 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.018844 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.013440 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009656 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.013919 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.029434 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | 0.014033 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.013440 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.009656 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.010097 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.013919 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.029434 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.014033 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.010097 |
|
||
| 3 2 5 5 | 1 1 2 2 | 100 100 | 35620 | -0.009933 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.009863 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.009863 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.037076 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.025392 |
|
||
| 8 5 1 1 | 7 3 1 3 | 7 59 | 41413 | 0.010125 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.031674 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.016405 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | -0.012056 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.040787 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.019428 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.011131 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.027942 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.020972 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.014631 |
|
||
| 4 5 5 1 | 3 9 2 3 | 67 65 | 41905 | -0.008818 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | 0.031674 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016405 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.037076 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | 0.025392 |
|
||
| 6 6 3 2 | 7 12 1 1 | 47 96 | 44117 | 0.010125 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.027942 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | 0.020972 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.040787 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.019428 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.014631 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.011131 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.012056 |
|
||
| 4 7 5 3 | 3 3 2 1 | 67 103 | 44641 | -0.008818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.195134
|
||
|
||
Printed all double excitations greater than 0.008770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7399 %
|
||
|
||
Double Excitation Contribution : 4.2601 %
|
||
|
||
||T1||/||T2|| : 4.7406
|
||
|
||
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 | | 0.688360 |
|
||
| 3 2 | 1 1 | 25 | | -0.688360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | -0.009166 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010375 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010375 |
|
||
| 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | 0.009166 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.013676 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.010242 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.009374 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.009671 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.013676 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.010242 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.009671 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.024269 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.013457 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.029016 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.012751 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.013676 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.009671 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.010242 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.009374 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.013676 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.009671 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010242 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.015762 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.015762 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.015762 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015762 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.027868 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.024269 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.029016 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | 0.013457 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | 0.012751 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.027868 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.029123 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.019411 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.018870 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.026450 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.009336 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.018913 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.009008 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.035705 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012218 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.014240 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.009682 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.035705 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.017218 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.035705 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.017218 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.026450 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.009336 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.018913 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.009008 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.009682 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.035705 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012218 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.014240 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.029123 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.019411 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.018870 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.012815 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.009472 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.014770 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | 0.009053 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.031231 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | 0.014016 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.012815 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.009472 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.010129 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.014770 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009053 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.031231 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.014016 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.010129 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010598 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010598 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.024687 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.015052 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.030472 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.014639 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.009651 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.009948 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.032936 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.014639 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | 41454 | 0.008770 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.011039 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.024687 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.017517 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.011836 |
|
||
| 4 5 5 1 | 3 9 2 3 | 67 65 | 41905 | 0.008787 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.009948 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | 0.030472 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.014639 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | 44174 | -0.008770 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.024687 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | 0.015052 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.024687 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | 0.017517 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.032936 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.014639 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.011836 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.011039 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.009651 |
|
||
| 4 7 5 3 | 3 3 2 1 | 67 103 | 44641 | -0.008787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.195694
|
||
|
||
Printed all double excitations greater than 0.008256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8297 %
|
||
|
||
Double Excitation Contribution : 94.1703 %
|
||
|
||
||T1||/||T2|| : 0.2488
|
||
|
||
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 | | -0.236093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.390663 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.818705 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.203028 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.203028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.048290
|
||
|
||
Printed all double excitations greater than 0.194083
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6866691777 18.6852188204
|
||
2 0.6984652838 19.0062071960
|
||
3 0.8411153151 22.8879120037
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.773731872528387
|
||
@@ 4 2 -108.761935766416471
|
||
@@ 4 3 -108.619285735171417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7891 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2147 % / 0.9962 %
|
||
|
||
||T1||/||T2|| : 9.0323
|
||
|
||
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 | | 0.698297 |
|
||
| 3 2 | 1 1 | 25 | | 0.698297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.004594 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004993 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004993 |
|
||
| 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.004594 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005818 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006881 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005141 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004825 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004574 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011613 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.006604 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.013699 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.006148 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006881 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004825 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005141 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005818 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008095 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.007985 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008095 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.009404 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.014431 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004574 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011613 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013699 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.006604 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.006148 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.009404 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014431 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.010033 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.015194 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008592 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009840 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.007642 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.009654 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.009369 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.013569 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.004927 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.004508 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.009563 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004838 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.004610 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016267 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006502 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.007270 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.005070 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006292 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016001 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.008810 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.008627 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016001 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008627 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.009369 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.013569 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.004927 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.004508 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.009563 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004838 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004610 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005070 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006292 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016267 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006502 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007270 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.010033 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.015194 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008592 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009840 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.007642 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.009654 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.008810 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.007285 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004839 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007391 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004508 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.015306 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.006899 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.007285 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004839 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.005778 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.007391 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004508 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.015306 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.006899 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.005778 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005174 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005174 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.017923 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007822 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.008670 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.010836 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004558 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005384 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.005780 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.019122 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007606 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005546 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006713 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.005780 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.010836 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004558 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005546 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.017923 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.008670 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.007822 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.019122 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007606 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006713 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198785
|
||
|
||
|
||
Printed all double excitations greater than 0.004402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6031 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2301 % / 1.1668 %
|
||
|
||
||T1||/||T2|| : 8.4016
|
||
|
||
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 | | 0.698611 |
|
||
| 3 2 | 1 1 | 25 | | -0.698611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005919 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.005182 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005182 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006054 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006054 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005055 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.012331 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.006851 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.014399 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.006737 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006054 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006054 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.009736 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005506 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005506 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.005851 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.006571 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.005851 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010865 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.014513 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005055 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012331 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.014399 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.006851 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.006737 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.010865 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.014513 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.009992 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.015468 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008349 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.009682 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007564 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009627 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.009251 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.013616 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.004950 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.009633 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004811 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.018345 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006579 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007399 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.005461 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006420 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.017541 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010049 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.008622 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.017541 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008622 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.009251 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.013616 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.004950 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.009633 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004811 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005461 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006420 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.018345 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006579 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007399 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.009992 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.015468 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008349 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009682 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.007564 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.009627 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010049 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007009 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | 0.004878 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007202 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.015545 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.007312 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.007009 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004878 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.005844 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.007202 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.015545 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.007312 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005844 |
|
||
| 3 2 5 5 | 1 1 2 2 | 100 100 | (-) 35620 | -0.005381 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005212 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005212 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.022701 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.009311 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.013549 |
|
||
| 8 5 1 1 | 7 3 1 3 | 7 59 | (-) 41413 | 0.005309 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.010883 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | 0.005147 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.006300 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005022 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.021921 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.009543 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.007799 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.005022 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.010883 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.005147 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.022701 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.013549 |
|
||
| 6 6 3 2 | 7 12 1 1 | 47 96 | (-) 44117 | -0.005309 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.009311 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.021921 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.009543 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.007799 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.006300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198598
|
||
|
||
|
||
Printed all double excitations greater than 0.004728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1240 % / 98.8387 %
|
||
|
||
||T1||/||T2|| : 0.1024
|
||
|
||
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 | | 0.061953 |
|
||
| 3 2 | 1 1 | 25 | | 0.061953 |
|
||
| 4 1 | 1 3 | 17 | | 0.036307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.464974 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.432303 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.464974 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.432303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9029
|
||
|
||
|
||
Printed all single excitations greater than 0.020370
|
||
|
||
|
||
Printed all double excitations greater than 0.198960
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4151231679 11.2960760163
|
||
2 0.5835135958 15.8782126475
|
||
3 0.6180712548 16.8185743826
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.045277882353957
|
||
@@ 5 2 -108.876887454440890
|
||
@@ 5 3 -108.842329795493427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5072 %
|
||
|
||
Double Excitation Contribution : 3.4928 %
|
||
|
||
||T1||/||T2|| : 5.2564
|
||
|
||
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 | | -0.673611 |
|
||
| 7 3 | 1 1 | 101 | | 0.673611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.056001 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.056001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.196476
|
||
|
||
Printed all double excitations greater than 0.037378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6013 %
|
||
|
||
Double Excitation Contribution : 4.3987 %
|
||
|
||
||T1||/||T2|| : 4.6620
|
||
|
||
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 | | 0.389361 |
|
||
| 5 1 | 1 3 | 57 | | 0.479411 |
|
||
| 6 2 | 1 1 | 85 | | 0.522213 |
|
||
| 7 3 | 1 1 | 101 | | 0.522213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.044543 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.044543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.195552
|
||
|
||
Printed all double excitations greater than 0.041946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3846 %
|
||
|
||
Double Excitation Contribution : 5.6154 %
|
||
|
||
||T1||/||T2|| : 4.0998
|
||
|
||
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 | | -0.221145 |
|
||
| 5 1 | 1 3 | 57 | | 0.808139 |
|
||
| 6 2 | 1 1 | 85 | | -0.316338 |
|
||
| 7 3 | 1 1 | 101 | | -0.316338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.053824 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.080403 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.080403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.194303
|
||
|
||
Printed all double excitations greater than 0.047394
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3159544851 8.5975588871
|
||
2 0.3603731545 9.8062523662
|
||
3 0.5838641067 15.8877505336
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.144446565151810
|
||
@@ 5 2 -109.100027895753698
|
||
@@ 5 3 -108.876536943568567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1524 % / 0.4318 %
|
||
|
||
||T1||/||T2|| : 13.0451
|
||
|
||
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 | | 0.667161 |
|
||
| 6 2 | 2 1 | 86 | | 0.214240 |
|
||
| 7 3 | 1 1 | 101 | | 0.667161 |
|
||
| 7 3 | 2 1 | 102 | | 0.214240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003314 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003314 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005478 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006703 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004687 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003570 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004375 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003321 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003125 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009408 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003201 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005735 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003223 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003321 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003570 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004375 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003125 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003201 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005735 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003223 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003511 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006703 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008850 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003481 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004687 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005634 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009408 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005478 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.005645 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005318 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003183 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003157 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003227 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003157 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003227 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004008 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008616 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005169 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003782 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008616 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005169 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.003782 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003323 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003323 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007490 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.004043 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004775 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004070 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003845 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003635 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003446 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003246 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003731 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007490 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003175 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004043 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006879 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003809 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003770 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003586 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009591 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004307 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009150 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003350 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006204 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006136 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003579 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009150 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003350 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006204 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003989 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004008 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008616 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005169 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.003782 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008616 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005169 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003782 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003323 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003323 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004775 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004070 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003845 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003635 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003446 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007490 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.004043 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003246 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003731 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007490 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003175 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004043 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009150 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003350 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006204 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003770 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006136 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003579 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006879 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003809 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003586 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009591 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004307 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009150 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003350 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006204 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003989 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003321 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003321 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008850 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003481 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005634 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.005645 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005318 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003511 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199415
|
||
|
||
|
||
Printed all double excitations greater than 0.003057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1053 % / 0.5235 %
|
||
|
||
||T1||/||T2|| : 12.5713
|
||
|
||
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 | | 0.673811 |
|
||
| 7 3 | 1 1 | 101 | | -0.673811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003174 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003255 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003174 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003255 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005303 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011511 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004892 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007289 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004410 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.007940 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003727 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006872 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003994 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004602 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003971 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003567 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003956 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003173 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003825 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003393 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009440 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003326 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005340 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003295 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003173 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004410 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003994 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.003825 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003393 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003326 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005340 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003295 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004602 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003567 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003956 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004542 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003235 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011511 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004556 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004892 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007289 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009440 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005303 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.007940 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003727 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006872 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003971 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004111 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008807 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005446 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003802 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004184 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003661 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003354 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004696 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004262 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004046 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003770 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003408 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003861 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003751 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007425 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003255 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004045 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007382 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003959 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003844 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004842 |
|
||
| 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | 0.003227 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003948 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009924 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004349 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009009 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003276 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006146 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003976 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004111 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004184 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003661 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008807 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005446 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003802 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003354 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004696 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004262 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004046 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003770 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003408 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003861 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003751 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007425 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003255 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004045 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003844 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004842 |
|
||
| 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | -0.003227 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007382 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003959 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003948 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.009924 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004349 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009009 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003276 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006146 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003976 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004049 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004782 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003716 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004604 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.004375 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005491 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003689 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005551 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003991 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004049 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004782 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003716 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004604 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.004542 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.004375 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003235 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004556 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005491 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003689 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005551 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
|
||
Printed all single excitations greater than 0.199370
|
||
|
||
|
||
Printed all double excitations greater than 0.003172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5319 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2970 % / 1.1711 %
|
||
|
||
||T1||/||T2|| : 8.1923
|
||
|
||
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 | | 0.259537 |
|
||
| 5 1 | 1 3 | 57 | | 0.932118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.037802 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.037802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.198526
|
||
|
||
|
||
Printed all double excitations greater than 0.024233
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3693883112 10.0515672590
|
||
2 0.6803176378 18.5123846260
|
||
3 0.7453651554 20.2824176208
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.091012739048111
|
||
@@ 6 2 -108.780083412494903
|
||
@@ 6 3 -108.715035894841975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3016 %
|
||
|
||
Double Excitation Contribution : 5.6984 %
|
||
|
||
||T1||/||T2|| : 4.0680
|
||
|
||
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 | | 0.941516 |
|
||
| 6 1 | 2 3 | 34 | | 0.220760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.082219 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.049601 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.130318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.194218
|
||
|
||
Printed all double excitations greater than 0.047743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6954 %
|
||
|
||
Double Excitation Contribution : 4.3046 %
|
||
|
||
||T1||/||T2|| : 4.7150
|
||
|
||
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 | | 0.968364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.046162 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.044252 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.052686 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.046004 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.058014 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | -0.042321 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.043310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.195648
|
||
|
||
Printed all double excitations greater than 0.041495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4412 %
|
||
|
||
Double Excitation Contribution : 7.5588 %
|
||
|
||
||T1||/||T2|| : 3.4971
|
||
|
||
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 | | 0.919206 |
|
||
| 6 1 | 2 3 | 34 | | -0.259888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.103910 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.096954 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.067240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.192293
|
||
|
||
Printed all double excitations greater than 0.054987
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3198393953 8.7032726711
|
||
2 0.6707482578 18.2519885520
|
||
3 0.7337372446 19.9660060721
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.140561654956755
|
||
@@ 6 2 -108.789652792426963
|
||
@@ 6 3 -108.726663805653146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7560 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2404 % / 1.0036 %
|
||
|
||
||T1||/||T2|| : 8.9098
|
||
|
||
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 | | 0.956828 |
|
||
| 6 1 | 2 3 | 34 | | 0.254489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.046387 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027933 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.025592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198752
|
||
|
||
|
||
Printed all double excitations greater than 0.022307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2757 % / 0.9873 %
|
||
|
||
||T1||/||T2|| : 8.8420
|
||
|
||
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 | | 0.965395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.024011 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.025295 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.022945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.198733
|
||
|
||
|
||
Printed all double excitations greater than 0.022476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2273 % / 2.0582 %
|
||
|
||
||T1||/||T2|| : 6.5387
|
||
|
||
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 | | 0.884437 |
|
||
| 6 1 | 2 3 | 34 | | -0.381994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.047428 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.044020 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.049370 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.036865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.197701
|
||
|
||
|
||
Printed all double excitations greater than 0.030236
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3693883112 10.0515672590
|
||
2 0.6803176378 18.5123846260
|
||
3 0.7453651554 20.2824176208
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.091012739048111
|
||
@@ 7 2 -108.780083412494903
|
||
@@ 7 3 -108.715035894842160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3016 %
|
||
|
||
Double Excitation Contribution : 5.6984 %
|
||
|
||
||T1||/||T2|| : 4.0680
|
||
|
||
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 | | 0.941516 |
|
||
| 7 1 | 2 3 | 34 | | 0.220760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.130318 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.049601 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.082219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.194218
|
||
|
||
Printed all double excitations greater than 0.047743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6954 %
|
||
|
||
Double Excitation Contribution : 4.3046 %
|
||
|
||
||T1||/||T2|| : 4.7150
|
||
|
||
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 | | 0.968364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.046162 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.044252 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.058014 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | -0.042321 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.043310 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.046004 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.052686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.195648
|
||
|
||
Printed all double excitations greater than 0.041495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4412 %
|
||
|
||
Double Excitation Contribution : 7.5588 %
|
||
|
||
||T1||/||T2|| : 3.4971
|
||
|
||
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 | | 0.919206 |
|
||
| 7 1 | 2 3 | 34 | | -0.259888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.096954 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.103910 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.067240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.192293
|
||
|
||
Printed all double excitations greater than 0.054987
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3198393953 8.7032726711
|
||
2 0.6707482578 18.2519885520
|
||
3 0.7337372446 19.9660060721
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.140561654956755
|
||
@@ 7 2 -108.789652792426949
|
||
@@ 7 3 -108.726663805653288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7560 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2404 % / 1.0036 %
|
||
|
||
||T1||/||T2|| : 8.9098
|
||
|
||
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 | | 0.956828 |
|
||
| 7 1 | 2 3 | 34 | | 0.254489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027933 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.025592 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.046387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198752
|
||
|
||
|
||
Printed all double excitations greater than 0.022307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2757 % / 0.9873 %
|
||
|
||
||T1||/||T2|| : 8.8420
|
||
|
||
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 | | 0.965395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.024011 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.022945 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.025295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.198733
|
||
|
||
|
||
Printed all double excitations greater than 0.022476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2273 % / 2.0582 %
|
||
|
||
||T1||/||T2|| : 6.5387
|
||
|
||
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 | | 0.884437 |
|
||
| 7 1 | 2 3 | 34 | | -0.381994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.044020 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.047428 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.036865 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.049370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.197701
|
||
|
||
|
||
Printed all double excitations greater than 0.030236
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3994532932 10.8696770349
|
||
2 0.4151234596 11.2960839529
|
||
3 0.8518860483 23.1809985637
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.060947757068959
|
||
@@ 8 2 -109.045277590688471
|
||
@@ 8 3 -108.608515001947026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5029 %
|
||
|
||
Double Excitation Contribution : 2.4971 %
|
||
|
||
||T1||/||T2|| : 6.2487
|
||
|
||
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 | | -0.673421 |
|
||
| 7 2 | 1 1 | 25 | | 0.673421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006334 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006334 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.010758 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008220 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007608 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007634 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008129 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.009506 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007469 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.009477 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.014929 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011683 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010522 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010758 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007400 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007682 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.018234 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011231 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010758 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010051 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011219 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008057 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.009506 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007469 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.009477 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007682 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.018234 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011231 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010758 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010051 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.014929 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011683 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010522 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010758 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007400 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011219 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008057 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007608 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007634 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008129 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.010758 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008220 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008167 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.017455 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010750 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.007408 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017455 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.010750 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.007408 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008931 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008694 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008211 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007741 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.006590 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015155 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008079 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015155 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008079 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.009674 |
|
||
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | -0.006431 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.009674 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | 0.006431 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.018714 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.006731 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.018714 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.006731 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012505 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012505 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008600 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008167 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017455 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.010750 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.007408 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.017455 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010750 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.007408 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015155 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008079 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008931 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008694 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008211 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007741 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.006590 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015155 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008079 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.018714 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.006731 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.009674 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | 0.006431 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.009674 |
|
||
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | 0.006431 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012505 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.018714 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.006731 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012505 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008600 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009506 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007469 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009860 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010758 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007580 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009236 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008394 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.012386 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.008514 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.009477 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.006922 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008484 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.009106 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011219 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008057 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010728 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006886 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.008481 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016412 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010758 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010232 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006742 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008067 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009506 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007469 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.008481 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016412 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010758 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010232 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.008514 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.009477 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.006922 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.009106 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011219 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009860 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010758 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007580 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008057 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010728 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006742 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.012386 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008484 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008067 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009236 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008394 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.006886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.197487
|
||
|
||
Printed all double excitations greater than 0.006321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5073 %
|
||
|
||
Double Excitation Contribution : 3.4927 %
|
||
|
||
||T1||/||T2|| : 5.2565
|
||
|
||
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 | | 0.673605 |
|
||
| 7 2 | 1 1 | 25 | | 0.673605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055993 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.196476
|
||
|
||
Printed all double excitations greater than 0.037378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0405 %
|
||
|
||
Double Excitation Contribution : 5.9595 %
|
||
|
||
||T1||/||T2|| : 3.9724
|
||
|
||
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 | | 0.662028 |
|
||
| 7 2 | 2 1 | 26 | | 0.661914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.052406 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.052399 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.058892 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.050024 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.050032 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.058900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
Printed all single excitations greater than 0.193949
|
||
|
||
Printed all double excitations greater than 0.048824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3603731291 9.8062516750
|
||
2 0.3939373721 10.7195811862
|
||
3 0.8432706754 22.9465623409
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.100027921153085
|
||
@@ 8 2 -109.066463678182174
|
||
@@ 8 3 -108.617130374875046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1053 % / 0.5234 %
|
||
|
||
||T1||/||T2|| : 12.5716
|
||
|
||
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 | | 0.673804 |
|
||
| 7 2 | 1 1 | 25 | | 0.673804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.003173 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.003173 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005021 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003267 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004236 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003172 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003256 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003256 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004307 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005649 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004254 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007251 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006955 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005941 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004204 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003172 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.004546 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.007251 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003234 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006955 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004556 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005941 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004204 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004307 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005649 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004254 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005021 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003267 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004236 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004110 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008808 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005446 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.003802 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004183 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003661 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003355 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004695 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004261 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004047 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003769 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003407 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007422 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | 0.004045 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003863 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003747 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003255 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007380 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003958 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.003844 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.004843 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | -0.003227 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003948 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.009924 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004350 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003689 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009009 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.003277 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006146 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003976 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004110 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004183 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003661 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008808 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005446 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.003802 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003355 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007422 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | 0.004045 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004695 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004261 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004047 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003769 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003407 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003863 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003747 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003255 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009009 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.003277 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.003844 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.004843 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | 0.003227 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006146 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007380 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003958 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003948 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.009924 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004350 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003689 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003976 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004049 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004783 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003716 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004427 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005491 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003523 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005787 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003823 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.004604 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003394 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003975 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004408 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005553 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003991 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003327 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005341 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003377 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006558 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.005991 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003707 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003295 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003994 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004049 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004783 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003716 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006558 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005991 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003707 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003823 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.004604 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003394 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004408 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005553 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.004546 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003234 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004427 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004556 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005491 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003523 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003991 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003327 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005341 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003295 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005787 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003975 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003994 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.199370
|
||
|
||
|
||
Printed all double excitations greater than 0.003172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1295 % / 0.8703 %
|
||
|
||
||T1||/||T2|| : 9.9513
|
||
|
||
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 | | 0.678058 |
|
||
| 7 2 | 1 1 | 25 | | -0.678058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.028220 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.028220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
|
||
Printed all single excitations greater than 0.198998
|
||
|
||
|
||
Printed all double excitations greater than 0.019997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3022 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2430 % / 1.4549 %
|
||
|
||
||T1||/||T2|| : 7.6091
|
||
|
||
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 | | 0.667115 |
|
||
| 7 2 | 2 1 | 26 | | 0.667068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.026639 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.026640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
|
||
Printed all single excitations greater than 0.198295
|
||
|
||
|
||
Printed all double excitations greater than 0.026060
|
||
|
||
|
||
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 : -109.4604010502589659
|
||
Iter. 1: Coupled cluster CC3 energy : -109.4821005811669465
|
||
Iter. 2: Coupled cluster CC3 energy : -109.4804538262189197
|
||
Iter. 3: Coupled cluster CC3 energy : -109.4811021870045806
|
||
Iter. 4: Coupled cluster CC3 energy : -109.4811470290693336
|
||
Iter. 5: Coupled cluster CC3 energy : -109.4811529317036189
|
||
Iter. 6: Coupled cluster CC3 energy : -109.4811566240295662
|
||
Iter. 7: Coupled cluster CC3 energy : -109.4811583214246866
|
||
Iter. 8: Coupled cluster CC3 energy : -109.4811584266258961
|
||
Iter. 9: Coupled cluster CC3 energy : -109.4811584795775445
|
||
Iter. 10: Coupled cluster CC3 energy : -109.4811584897682053
|
||
Iter. 11: Coupled cluster CC3 energy : -109.4811584978753274
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.481158497875
|
||
Final 2-norm of the CC vector function: 7.25421632D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9946035315
|
||
|
||
Total RSTAR energy: -109.4604010503
|
||
|
||
Total CC3 energy: -109.4811584979
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.692860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5900711374 16.0566524304
|
||
2 0.6732569462 18.3202534342
|
||
3 0.6826424196 18.5756451572
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.891087360496144
|
||
@@ 1 2 -108.807901551708724
|
||
@@ 1 3 -108.798516078295165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9324 %
|
||
|
||
Double Excitation Contribution : 8.0676 %
|
||
|
||
||T1||/||T2|| : 3.3757
|
||
|
||
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 | | 0.940554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068837 |
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.059501 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.059501 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.105315 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.105315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.191763
|
||
|
||
Printed all double excitations greater than 0.056807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1116 %
|
||
|
||
Double Excitation Contribution : 8.8884 %
|
||
|
||
||T1||/||T2|| : 3.2017
|
||
|
||
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 | | 0.653764 |
|
||
| 2 2 | 1 1 | 82 | | -0.380237 |
|
||
| 3 3 | 1 1 | 97 | | -0.380237 |
|
||
| 5 5 | 1 2 | 140 | | 0.428367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.061205 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.061205 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.085678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.190905
|
||
|
||
Printed all double excitations greater than 0.059627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4487 %
|
||
|
||
Double Excitation Contribution : 5.5513 %
|
||
|
||
||T1||/||T2|| : 4.1248
|
||
|
||
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 | | 0.683606 |
|
||
| 3 3 | 1 1 | 97 | | -0.683606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.070179 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.070179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.194369
|
||
|
||
Printed all double excitations greater than 0.047122
|
||
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= 0.682642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.590089 16.057143
|
||
2 0.673291 18.321168
|
||
3 0.682692 18.576997
|
||
|
||
Converged root to diff. -0.000050 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.798466412375163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9401 %
|
||
|
||
Double Excitation Contribution : 8.0599 %
|
||
|
||
||T1||/||T2|| : 3.3774
|
||
|
||
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 | | 0.940598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068775 |
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.059475 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.059475 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.105254 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.105254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.191771
|
||
|
||
Printed all double excitations greater than 0.056780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1175 %
|
||
|
||
Double Excitation Contribution : 8.8825 %
|
||
|
||
||T1||/||T2|| : 3.2028
|
||
|
||
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 | | 0.653783 |
|
||
| 2 2 | 1 1 | 82 | | -0.380237 |
|
||
| 3 3 | 1 1 | 97 | | -0.380237 |
|
||
| 5 5 | 1 2 | 140 | | 0.428393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.061177 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.061177 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.085651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.190911
|
||
|
||
Printed all double excitations greater than 0.059607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4521 %
|
||
|
||
Double Excitation Contribution : 5.5479 %
|
||
|
||
||T1||/||T2|| : 4.1261
|
||
|
||
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 | | 0.683618 |
|
||
| 3 3 | 1 1 | 97 | | -0.683618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.070166 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.070166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.194373
|
||
|
||
Printed all double excitations greater than 0.047108
|
||
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= 0.673291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.590105 16.057578
|
||
2 0.673320 18.321967
|
||
|
||
Converged root to diff. -0.000029 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.807838583035888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9494 %
|
||
|
||
Double Excitation Contribution : 8.0506 %
|
||
|
||
||T1||/||T2|| : 3.3796
|
||
|
||
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 | | 0.940661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068704 |
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.059436 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.059436 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.105183 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.105183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.191781
|
||
|
||
Printed all double excitations greater than 0.056747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1451 %
|
||
|
||
Double Excitation Contribution : 8.8549 %
|
||
|
||
||T1||/||T2|| : 3.2083
|
||
|
||
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 | | 0.654154 |
|
||
| 2 2 | 1 1 | 82 | | -0.380040 |
|
||
| 3 3 | 1 1 | 97 | | -0.380040 |
|
||
| 5 5 | 1 2 | 140 | | 0.428476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.061183 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.061183 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.085137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.190940
|
||
|
||
Printed all double excitations greater than 0.059514
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.590105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.590232 16.061017
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.590232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.590232 16.061018
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.890926923251882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0279 %
|
||
|
||
Double Excitation Contribution : 7.9721 %
|
||
|
||
||T1||/||T2|| : 3.3976
|
||
|
||
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 | | 0.941127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068148 |
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.059091 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.059091 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.104585 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.104585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.191862
|
||
|
||
Printed all double excitations greater than 0.056470
|
||
|
||
--------------------------
|
||
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= 0.676456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5490979222 14.9417145296
|
||
2 0.6583008977 17.9132786530
|
||
3 0.6680288534 18.1779897929
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.932060575685043
|
||
@@ 1 2 -108.822857600178068
|
||
@@ 1 3 -108.813129644486224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4703 % / 1.4620 %
|
||
|
||
||T1||/||T2|| : 7.1239
|
||
|
||
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 | | 0.952639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.048940 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.048940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.198058
|
||
|
||
|
||
Printed all double excitations greater than 0.027802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0498 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3691 % / 1.5811 %
|
||
|
||
||T1||/||T2|| : 7.0906
|
||
|
||
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 | | -0.742237 |
|
||
| 2 2 | 1 1 | 82 | | -0.242750 |
|
||
| 3 3 | 1 1 | 97 | | -0.242750 |
|
||
| 5 5 | 1 2 | 140 | | -0.525300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.028773 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.028773 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.033120 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.033120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.198040
|
||
|
||
|
||
Printed all double excitations greater than 0.027930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4257 % / 1.0860 %
|
||
|
||
||T1||/||T2|| : 8.0715
|
||
|
||
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 | | -0.327464 |
|
||
| 2 2 | 1 1 | 82 | | 0.644256 |
|
||
| 3 3 | 1 1 | 97 | | 0.644256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.031729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.198482
|
||
|
||
|
||
Printed all double excitations greater than 0.024591
|
||
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= 0.668029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549087 14.941408
|
||
2 0.658296 17.913145
|
||
3 0.668062 18.178881
|
||
|
||
Converged root to diff. -0.000033 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.813096894279425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4704 % / 1.4620 %
|
||
|
||
||T1||/||T2|| : 7.1238
|
||
|
||
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 | | 0.952651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.048942 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.048942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
|
||
Printed all single excitations greater than 0.198058
|
||
|
||
|
||
Printed all double excitations greater than 0.027802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3689 % / 1.5815 %
|
||
|
||
||T1||/||T2|| : 7.0902
|
||
|
||
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 | | -0.742502 |
|
||
| 2 2 | 1 1 | 82 | | -0.242252 |
|
||
| 3 3 | 1 1 | 97 | | -0.242252 |
|
||
| 5 5 | 1 2 | 140 | | -0.525429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.028770 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.028770 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.033130 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.033130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.198040
|
||
|
||
|
||
Printed all double excitations greater than 0.027931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4894 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4256 % / 1.0849 %
|
||
|
||
||T1||/||T2|| : 8.0746
|
||
|
||
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 | | -0.326784 |
|
||
| 2 2 | 1 1 | 82 | | 0.644469 |
|
||
| 3 3 | 1 1 | 97 | | 0.644469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.031726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.198484
|
||
|
||
|
||
Printed all double excitations greater than 0.024581
|
||
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= 0.658296
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549121 14.942332
|
||
2 0.658335 17.914212
|
||
|
||
Converged root to diff. -0.000039 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.822823316692578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4696 % / 1.4602 %
|
||
|
||
||T1||/||T2|| : 7.1288
|
||
|
||
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 | | 0.952673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.048901 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.048901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
|
||
Printed all single excitations greater than 0.198061
|
||
|
||
|
||
Printed all double excitations greater than 0.027783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3683 % / 1.5793 %
|
||
|
||
||T1||/||T2|| : 7.0954
|
||
|
||
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 | | -0.742505 |
|
||
| 2 2 | 1 1 | 82 | | -0.242234 |
|
||
| 3 3 | 1 1 | 97 | | -0.242234 |
|
||
| 5 5 | 1 2 | 140 | | -0.525455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.028742 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.028742 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.033111 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.033111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.198043
|
||
|
||
|
||
Printed all double excitations greater than 0.027911
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.549121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549281 14.946697
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.549281
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549281 14.946702
|
||
|
||
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 -108.931877289349188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0891 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4648 % / 1.4461 %
|
||
|
||
||T1||/||T2|| : 7.1646
|
||
|
||
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 | | 0.952858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.048590 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.048590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
|
||
Printed all single excitations greater than 0.198080
|
||
|
||
|
||
Printed all double excitations greater than 0.027647
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.642936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5054973200 13.7552817903
|
||
2 0.6265375421 17.0489537808
|
||
3 0.6354608594 17.2917695950
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.975661177922532
|
||
@@ 2 2 -108.854620955746171
|
||
@@ 2 3 -108.845697638496020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.4604 %
|
||
|
||
Double Excitation Contribution : 18.5396 %
|
||
|
||
||T1||/||T2|| : 2.0962
|
||
|
||
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 | | 0.875669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.284228 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088639 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.159576 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.131059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.180511
|
||
|
||
Printed all double excitations greater than 0.086115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9437 %
|
||
|
||
Double Excitation Contribution : 5.0563 %
|
||
|
||
||T1||/||T2|| : 4.3333
|
||
|
||
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 | | 0.912262 |
|
||
| 2 1 | 1 3 | 31 | | 0.310790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.049571 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.072210 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.053211 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.049422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.194878
|
||
|
||
Printed all double excitations greater than 0.044973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2741 %
|
||
|
||
Double Excitation Contribution : 7.7259 %
|
||
|
||
||T1||/||T2|| : 3.4559
|
||
|
||
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 | | 0.307704 |
|
||
| 2 1 | 1 3 | 31 | | -0.900487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080219 |
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | 16114 | -0.057734 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.095101 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.096199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.192119
|
||
|
||
Printed all double excitations greater than 0.055591
|
||
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= 0.635461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505526 13.756050
|
||
2 0.626572 17.049885
|
||
3 0.635479 17.292258
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.845679696582508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.4788 %
|
||
|
||
Double Excitation Contribution : 18.5212 %
|
||
|
||
||T1||/||T2|| : 2.0974
|
||
|
||
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 | | 0.875775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.284064 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088609 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.159467 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.130986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.180531
|
||
|
||
Printed all double excitations greater than 0.086073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9450 %
|
||
|
||
Double Excitation Contribution : 5.0550 %
|
||
|
||
||T1||/||T2|| : 4.3339
|
||
|
||
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 | | 0.911885 |
|
||
| 2 1 | 1 3 | 31 | | 0.311924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.049553 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.072151 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.053162 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.049375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.194879
|
||
|
||
Printed all double excitations greater than 0.044967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2813 %
|
||
|
||
Double Excitation Contribution : 7.7187 %
|
||
|
||
||T1||/||T2|| : 3.4577
|
||
|
||
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 | | 0.309050 |
|
||
| 2 1 | 1 3 | 31 | | -0.900070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080131 |
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | 16114 | -0.057740 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.095025 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.096117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.192126
|
||
|
||
Printed all double excitations greater than 0.055565
|
||
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= 0.626572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505560 13.756978
|
||
2 0.626612 17.050986
|
||
|
||
Converged root to diff. -0.000040 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.854546271142169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.5055 %
|
||
|
||
Double Excitation Contribution : 18.4945 %
|
||
|
||
||T1||/||T2|| : 2.0993
|
||
|
||
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 | | 0.875926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.283810 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088566 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.159323 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.130845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.180561
|
||
|
||
Printed all double excitations greater than 0.086010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9488 %
|
||
|
||
Double Excitation Contribution : 5.0512 %
|
||
|
||
||T1||/||T2|| : 4.3356
|
||
|
||
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 | | 0.911893 |
|
||
| 2 1 | 1 3 | 31 | | 0.311962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.049525 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.072116 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.053127 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.049340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.194883
|
||
|
||
Printed all double excitations greater than 0.044950
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.505560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.506007 13.769144
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.506007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.506005 13.769105
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.975153175226694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.8287 %
|
||
|
||
Double Excitation Contribution : 18.1713 %
|
||
|
||
||T1||/||T2|| : 2.1221
|
||
|
||
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 | | 0.877750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.280796 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088004 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.157639 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.129149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.180918
|
||
|
||
Printed all double excitations greater than 0.085256
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.639369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4240668504 11.5394459975
|
||
2 0.6062439015 16.4967357280
|
||
3 0.6318092097 17.1924031523
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.057091647456375
|
||
@@ 2 2 -108.874914596399563
|
||
@@ 2 3 -108.849349288183816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3150 % / 2.2510 %
|
||
|
||
||T1||/||T2|| : 6.1621
|
||
|
||
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 | | 0.947551 |
|
||
| 6 5 | 2 2 | 98 | | 0.254976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.041772 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.036571 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.084235 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033462 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.044451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.197417
|
||
|
||
|
||
Printed all double excitations greater than 0.032037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3729 % / 1.1508 %
|
||
|
||
||T1||/||T2|| : 8.0393
|
||
|
||
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 | | 0.842450 |
|
||
| 2 1 | 1 3 | 31 | | 0.485201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029018 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.028311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198470
|
||
|
||
|
||
Printed all double excitations greater than 0.024688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4232 % / 2.6049 %
|
||
|
||
||T1||/||T2|| : 5.6590
|
||
|
||
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 | | 0.494705 |
|
||
| 2 1 | 1 3 | 31 | | -0.838618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | -0.035916 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.058150 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.041503 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.045127 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.037405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.196949
|
||
|
||
|
||
Printed all double excitations greater than 0.034803
|
||
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= 0.631809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.424077 11.539729
|
||
2 0.606256 16.497073
|
||
3 0.631828 17.192919
|
||
|
||
Converged root to diff. -0.000019 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.849330318680245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3148 % / 2.2497 %
|
||
|
||
||T1||/||T2|| : 6.1639
|
||
|
||
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 | | 0.947562 |
|
||
| 6 5 | 2 2 | 98 | | 0.254970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.041754 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.036551 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.084202 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033453 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.044438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.197419
|
||
|
||
|
||
Printed all double excitations greater than 0.032028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3730 % / 1.1510 %
|
||
|
||
||T1||/||T2|| : 8.0385
|
||
|
||
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 | | 0.842206 |
|
||
| 2 1 | 1 3 | 31 | | 0.485631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029017 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.028326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198470
|
||
|
||
|
||
Printed all double excitations greater than 0.024690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9741 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4229 % / 2.6030 %
|
||
|
||
||T1||/||T2|| : 5.6611
|
||
|
||
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 | | 0.495061 |
|
||
| 2 1 | 1 3 | 31 | | -0.838418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | -0.035909 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.058125 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.041469 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.045095 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.037393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.196951
|
||
|
||
|
||
Printed all double excitations greater than 0.034790
|
||
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= 0.606256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.424122 11.540938
|
||
2 0.606366 16.500065
|
||
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= 0.606366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.424122 11.540942
|
||
2 0.606366 16.500060
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.874792414383862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3140 % / 2.2425 %
|
||
|
||
||T1||/||T2|| : 6.1739
|
||
|
||
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 | | 0.947611 |
|
||
| 6 5 | 2 2 | 98 | | 0.254941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.041667 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.036467 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.084002 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033404 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.044338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.197427
|
||
|
||
|
||
Printed all double excitations greater than 0.031978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3720 % / 1.1471 %
|
||
|
||
||T1||/||T2|| : 8.0516
|
||
|
||
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 | | 0.841523 |
|
||
| 2 1 | 1 3 | 31 | | 0.486876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.028910 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.028326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198475
|
||
|
||
|
||
Printed all double excitations greater than 0.024650
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.424122
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.424437 11.549506
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.424437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.424437 11.549515
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -109.056721601639893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3096 % / 2.1951 %
|
||
|
||
||T1||/||T2|| : 6.2390
|
||
|
||
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 | | 0.947932 |
|
||
| 6 5 | 2 2 | 98 | | 0.254737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.041221 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.036049 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.082691 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033064 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.043509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.197479
|
||
|
||
|
||
Printed all double excitations greater than 0.031652
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.642936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5054973200 13.7552817903
|
||
2 0.6265375421 17.0489537808
|
||
3 0.6354608594 17.2917695950
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.975661177922532
|
||
@@ 3 2 -108.854620955746171
|
||
@@ 3 3 -108.845697638495949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.4604 %
|
||
|
||
Double Excitation Contribution : 18.5396 %
|
||
|
||
||T1||/||T2|| : 2.0962
|
||
|
||
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 | | 0.875669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.159576 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.284228 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088639 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.131059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.180511
|
||
|
||
Printed all double excitations greater than 0.086115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9437 %
|
||
|
||
Double Excitation Contribution : 5.0563 %
|
||
|
||
||T1||/||T2|| : 4.3333
|
||
|
||
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 | | 0.912262 |
|
||
| 3 1 | 1 3 | 31 | | 0.310790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.049571 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.053211 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.072210 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.049422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.194878
|
||
|
||
Printed all double excitations greater than 0.044973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2741 %
|
||
|
||
Double Excitation Contribution : 7.7259 %
|
||
|
||
||T1||/||T2|| : 3.4559
|
||
|
||
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 | | 0.307704 |
|
||
| 3 1 | 1 3 | 31 | | -0.900487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080219 |
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | 16129 | -0.057734 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.096199 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.095101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.192119
|
||
|
||
Printed all double excitations greater than 0.055591
|
||
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= 0.635461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505526 13.756050
|
||
2 0.626572 17.049885
|
||
3 0.635479 17.292258
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.845679696582437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.4788 %
|
||
|
||
Double Excitation Contribution : 18.5212 %
|
||
|
||
||T1||/||T2|| : 2.0974
|
||
|
||
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 | | 0.875775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.159467 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.284064 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088609 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.130986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.180531
|
||
|
||
Printed all double excitations greater than 0.086073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9450 %
|
||
|
||
Double Excitation Contribution : 5.0550 %
|
||
|
||
||T1||/||T2|| : 4.3339
|
||
|
||
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 | | 0.911885 |
|
||
| 3 1 | 1 3 | 31 | | 0.311924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.049553 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.053162 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.072151 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.049375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.194879
|
||
|
||
Printed all double excitations greater than 0.044967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2813 %
|
||
|
||
Double Excitation Contribution : 7.7187 %
|
||
|
||
||T1||/||T2|| : 3.4577
|
||
|
||
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 | | 0.309050 |
|
||
| 3 1 | 1 3 | 31 | | -0.900070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080131 |
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | 16129 | -0.057740 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.096117 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.095025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.192126
|
||
|
||
Printed all double excitations greater than 0.055565
|
||
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= 0.626572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505560 13.756978
|
||
2 0.626612 17.050986
|
||
|
||
Converged root to diff. -0.000040 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.854546271142183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.5055 %
|
||
|
||
Double Excitation Contribution : 18.4945 %
|
||
|
||
||T1||/||T2|| : 2.0993
|
||
|
||
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 | | 0.875926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.159323 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.283810 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088566 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.130845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.180561
|
||
|
||
Printed all double excitations greater than 0.086010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9488 %
|
||
|
||
Double Excitation Contribution : 5.0512 %
|
||
|
||
||T1||/||T2|| : 4.3356
|
||
|
||
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 | | 0.911893 |
|
||
| 3 1 | 1 3 | 31 | | 0.311962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.049525 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.053127 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.072116 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.049340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.194883
|
||
|
||
Printed all double excitations greater than 0.044950
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.505560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.506007 13.769144
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.506007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.506005 13.769105
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.975153175226708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.8287 %
|
||
|
||
Double Excitation Contribution : 18.1713 %
|
||
|
||
||T1||/||T2|| : 2.1221
|
||
|
||
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 | | 0.877750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.157639 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.280796 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088004 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.129149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.180918
|
||
|
||
Printed all double excitations greater than 0.085256
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.639369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4240668504 11.5394459975
|
||
2 0.6062439015 16.4967357280
|
||
3 0.6318092097 17.1924031523
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.057091647456375
|
||
@@ 3 2 -108.874914596399563
|
||
@@ 3 3 -108.849349288183774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3150 % / 2.2510 %
|
||
|
||
||T1||/||T2|| : 6.1621
|
||
|
||
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 | | 0.947551 |
|
||
| 7 5 | 2 2 | 98 | | 0.254976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.084235 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033462 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.041772 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.036571 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.044451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.197417
|
||
|
||
|
||
Printed all double excitations greater than 0.032037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3729 % / 1.1508 %
|
||
|
||
||T1||/||T2|| : 8.0393
|
||
|
||
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 | | 0.842450 |
|
||
| 3 1 | 1 3 | 31 | | 0.485201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029018 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.028311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198470
|
||
|
||
|
||
Printed all double excitations greater than 0.024688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4232 % / 2.6049 %
|
||
|
||
||T1||/||T2|| : 5.6590
|
||
|
||
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 | | 0.494705 |
|
||
| 3 1 | 1 3 | 31 | | -0.838618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | -0.035916 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.058150 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.045127 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.041503 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.037405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.196949
|
||
|
||
|
||
Printed all double excitations greater than 0.034803
|
||
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= 0.631809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.424077 11.539729
|
||
2 0.606256 16.497073
|
||
3 0.631828 17.192919
|
||
|
||
Converged root to diff. -0.000019 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.849330318680188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3148 % / 2.2497 %
|
||
|
||
||T1||/||T2|| : 6.1639
|
||
|
||
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 | | 0.947562 |
|
||
| 7 5 | 2 2 | 98 | | 0.254970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.084202 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033453 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.041754 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.036551 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.044438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.197419
|
||
|
||
|
||
Printed all double excitations greater than 0.032028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3730 % / 1.1510 %
|
||
|
||
||T1||/||T2|| : 8.0385
|
||
|
||
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 | | 0.842206 |
|
||
| 3 1 | 1 3 | 31 | | 0.485631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029017 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.028326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198470
|
||
|
||
|
||
Printed all double excitations greater than 0.024690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9741 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4229 % / 2.6030 %
|
||
|
||
||T1||/||T2|| : 5.6611
|
||
|
||
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 | | 0.495061 |
|
||
| 3 1 | 1 3 | 31 | | -0.838418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | -0.035909 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.058125 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.045095 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.041469 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.037393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.196951
|
||
|
||
|
||
Printed all double excitations greater than 0.034790
|
||
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= 0.606256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.424122 11.540938
|
||
2 0.606366 16.500065
|
||
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= 0.606366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.424122 11.540942
|
||
2 0.606366 16.500060
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.874792414383847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3140 % / 2.2425 %
|
||
|
||
||T1||/||T2|| : 6.1739
|
||
|
||
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 | | 0.947611 |
|
||
| 7 5 | 2 2 | 98 | | 0.254941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.084002 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033404 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.041667 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.036467 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.044338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.197427
|
||
|
||
|
||
Printed all double excitations greater than 0.031978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3720 % / 1.1471 %
|
||
|
||
||T1||/||T2|| : 8.0516
|
||
|
||
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 | | 0.841523 |
|
||
| 3 1 | 1 3 | 31 | | 0.486876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.028910 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.028326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198475
|
||
|
||
|
||
Printed all double excitations greater than 0.024650
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.424122
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.424437 11.549506
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.424437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.424437 11.549515
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -109.056721601639907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3096 % / 2.1951 %
|
||
|
||
||T1||/||T2|| : 6.2390
|
||
|
||
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 | | 0.947932 |
|
||
| 7 5 | 2 2 | 98 | | 0.254737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.082691 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033064 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.041221 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.036049 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.043509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.197479
|
||
|
||
|
||
Printed all double excitations greater than 0.031652
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.858112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6817994416 18.5527065607
|
||
2 0.6871456418 18.6981840670
|
||
3 0.7356156883 20.0171211244
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.799359056230955
|
||
@@ 4 2 -108.794012856082176
|
||
@@ 4 3 -108.745542809606619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3574 %
|
||
|
||
Double Excitation Contribution : 6.6426 %
|
||
|
||
||T1||/||T2|| : 3.7489
|
||
|
||
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 | | 0.679649 |
|
||
| 3 2 | 1 1 | 25 | | 0.679649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.052942 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.052942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.193243
|
||
|
||
Printed all double excitations greater than 0.051546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0322 %
|
||
|
||
Double Excitation Contribution : 5.9678 %
|
||
|
||
||T1||/||T2|| : 3.9694
|
||
|
||
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 | | 0.682264 |
|
||
| 3 2 | 1 1 | 25 | | -0.682264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010466 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010466 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014639 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.010418 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.011055 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010227 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014639 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.010418 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010227 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.026655 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.014525 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036171 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.015542 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014639 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010227 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.010418 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.011055 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014639 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010227 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010418 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.017224 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.017224 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.017224 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.017224 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.035360 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | -0.010090 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.026655 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036171 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | 0.014525 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | 0.015542 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.035360 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.010090 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.034204 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023408 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.020383 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.030299 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.010011 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.020951 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.043235 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012204 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.016743 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.010019 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.043235 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.020078 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.043235 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020078 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.030299 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.010011 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.020951 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010019 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.043235 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012204 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.016743 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.034204 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023408 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.020383 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.016429 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.010854 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.016210 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | 0.009807 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.039358 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | 0.017153 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.016429 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010854 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.010769 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.016210 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009807 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.039358 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.017153 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.010769 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010657 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010657 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.039773 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.019125 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.036606 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.016197 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.010786 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.012682 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.040826 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.016197 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.012307 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.039773 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.023345 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.013599 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.012682 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | 0.036606 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016197 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.039773 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | 0.019125 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.039773 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | 0.023345 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.040826 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.016197 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.013599 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.012307 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.010786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.193940
|
||
|
||
Printed all double excitations greater than 0.009772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3341 %
|
||
|
||
Double Excitation Contribution : 98.6659 %
|
||
|
||
||T1||/||T2|| : 0.1163
|
||
|
||
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 | | -0.105193 |
|
||
| 8 5 | 1 2 | 63 | | 0.026569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.337678 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.862582 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.215509 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.215509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.023101
|
||
|
||
Printed all double excitations greater than 0.198661
|
||
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= 0.735616
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.682434 18.569984
|
||
2 0.687801 18.716022
|
||
3 0.740042 20.137579
|
||
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= 0.740042
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.682415 18.569469
|
||
2 0.687778 18.715394
|
||
3 0.739889 20.133413
|
||
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= 0.739889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.682416 18.569487
|
||
2 0.687779 18.715413
|
||
3 0.739895 20.133557
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.741263856519964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4467 %
|
||
|
||
Double Excitation Contribution : 6.5533 %
|
||
|
||
||T1||/||T2|| : 3.7762
|
||
|
||
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 | | 0.679971 |
|
||
| 3 2 | 1 1 | 25 | | 0.679971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.052409 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.052409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.193336
|
||
|
||
Printed all double excitations greater than 0.051199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1120 %
|
||
|
||
Double Excitation Contribution : 5.8880 %
|
||
|
||
||T1||/||T2|| : 3.9980
|
||
|
||
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 | | 0.682550 |
|
||
| 3 2 | 1 1 | 25 | | -0.682550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010464 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010464 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014611 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.010418 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.010978 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010206 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014611 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.010418 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010206 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.026567 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.014494 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.035713 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.015394 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014611 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010206 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.010418 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.010978 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014611 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010206 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010418 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.017180 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.017180 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.017180 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.017180 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.034988 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | -0.010009 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.026567 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.035713 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | 0.014494 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | 0.015394 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.034988 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.010009 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.033950 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023229 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.020343 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.030124 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.009996 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.020880 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.009745 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042924 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012205 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.016668 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.010006 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042924 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.019996 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042924 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.019996 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.030124 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.009996 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.020880 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.009745 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010006 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042924 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012205 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.016668 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.033950 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023229 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.020343 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.016264 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.010808 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.016156 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | 0.009786 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.038848 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | 0.016985 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.016264 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010808 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.010753 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.016156 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009786 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.038848 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.016985 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.010753 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010661 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010661 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.039148 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.019011 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.036413 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.016180 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.010756 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.012538 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.040547 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.016180 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.012278 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.039148 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.023145 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.013549 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.012538 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | 0.036413 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016180 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.039148 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | 0.019011 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.039148 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | 0.023145 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.040547 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.016180 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.013549 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.012278 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.010756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.194023
|
||
|
||
Printed all double excitations greater than 0.009706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3839 %
|
||
|
||
Double Excitation Contribution : 98.6161 %
|
||
|
||
||T1||/||T2|| : 0.1185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | -0.107689 |
|
||
| 8 5 | 1 2 | 63 | | 0.027149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.342113 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.860372 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.215873 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.215873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.023528
|
||
|
||
Printed all double excitations greater than 0.198611
|
||
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= 0.687779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.682667 18.576323
|
||
2 0.688043 18.722589
|
||
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= 0.688043
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.682666 18.576293
|
||
2 0.688041 18.722559
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.793117110938311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4796 %
|
||
|
||
Double Excitation Contribution : 6.5204 %
|
||
|
||
||T1||/||T2|| : 3.7864
|
||
|
||
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 | | 0.680090 |
|
||
| 3 2 | 1 1 | 25 | | 0.680090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.052146 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.052146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.193370
|
||
|
||
Printed all double excitations greater than 0.051070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1431 %
|
||
|
||
Double Excitation Contribution : 5.8569 %
|
||
|
||
||T1||/||T2|| : 4.0092
|
||
|
||
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 | | 0.682662 |
|
||
| 3 2 | 1 1 | 25 | | -0.682662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010463 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010463 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014598 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.010417 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.010946 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010197 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014598 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.010417 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010197 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.026530 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.014482 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.035528 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.015332 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014598 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010197 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.010417 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.010946 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014598 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010197 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010417 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.017161 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.017161 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.017161 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.017161 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.034839 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | -0.009975 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.026530 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.035528 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | 0.014482 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | 0.015332 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.034839 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.009975 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.033847 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023156 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.020324 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.030053 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.009988 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.020850 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.009737 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042799 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012204 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.016637 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.010001 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042799 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.019961 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042799 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.019961 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.030053 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.009988 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.020850 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.009737 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010001 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042799 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012204 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.016637 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.033847 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023156 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.020324 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.016207 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.010789 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.016135 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | 0.009777 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.038645 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | 0.016917 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.016207 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010789 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.010746 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.016135 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009777 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.038645 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.016917 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.010746 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010662 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010662 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.038919 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.018967 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.036338 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.016173 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.010744 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.012492 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.040441 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.016173 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.012268 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.038919 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.023069 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.013530 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.012492 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | 0.036338 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016173 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.038919 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | 0.018967 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.038919 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | 0.023069 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.040441 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.016173 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.013530 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.012268 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.010744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.194055
|
||
|
||
Printed all double excitations greater than 0.009680
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.682666
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.682692 18.577005
|
||
|
||
Converged root to diff. -0.000026 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.798466121496475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4814 %
|
||
|
||
Double Excitation Contribution : 6.5186 %
|
||
|
||
||T1||/||T2|| : 3.7869
|
||
|
||
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 | | 0.680096 |
|
||
| 3 2 | 1 1 | 25 | | 0.680096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.052150 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.052150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.193372
|
||
|
||
Printed all double excitations greater than 0.051063
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.841115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6760345964 18.3958371423
|
||
2 0.6873566727 18.7039265092
|
||
3 0.7103415370 19.3293764825
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.805123901458472
|
||
@@ 4 2 -108.793801825210380
|
||
@@ 4 3 -108.770816960914146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2818 % / 1.6174 %
|
||
|
||
||T1||/||T2|| : 7.1872
|
||
|
||
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 | | 0.695998 |
|
||
| 3 2 | 1 1 | 25 | | 0.695998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.039036 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.039036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198092
|
||
|
||
|
||
Printed all double excitations greater than 0.027562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3074 % / 1.7691 %
|
||
|
||
||T1||/||T2|| : 6.8672
|
||
|
||
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 | | 0.696266 |
|
||
| 3 2 | 1 1 | 25 | | -0.696266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.039767 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.039767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.197913
|
||
|
||
|
||
Printed all double excitations greater than 0.028820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7879 % / 98.8466 %
|
||
|
||
||T1||/||T2|| : 0.0606
|
||
|
||
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 | | 0.042387 |
|
||
| 3 2 | 1 1 | 25 | | -0.042387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.327460 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.855927 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | -0.229243 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | -0.229243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.012090
|
||
|
||
|
||
Printed all double excitations greater than 0.199634
|
||
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= 0.710342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676710 18.414207
|
||
2 0.688051 18.722807
|
||
3 0.715210 19.461841
|
||
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= 0.715210
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676696 18.413836
|
||
2 0.688037 18.722439
|
||
3 0.715036 19.457131
|
||
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= 0.715036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676697 18.413850
|
||
2 0.688037 18.722452
|
||
3 0.715043 19.457299
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.766115891000027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2784 % / 1.5716 %
|
||
|
||
||T1||/||T2|| : 7.2839
|
||
|
||
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 | | 0.696166 |
|
||
| 3 2 | 1 1 | 25 | | 0.696166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.037607 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.037607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198141
|
||
|
||
|
||
Printed all double excitations greater than 0.027203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3036 % / 1.7287 %
|
||
|
||
||T1||/||T2|| : 6.9429
|
||
|
||
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 | | 0.696420 |
|
||
| 3 2 | 1 1 | 25 | | -0.696420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.038773 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.038773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.197957
|
||
|
||
|
||
Printed all double excitations greater than 0.028512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2083 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7878 % / 99.0039 %
|
||
|
||
||T1||/||T2|| : 0.0457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.031895 |
|
||
| 3 2 | 1 1 | 25 | | -0.031895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.332650 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.854822 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | -0.229713 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | -0.229713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.009128
|
||
|
||
|
||
Printed all double excitations greater than 0.199792
|
||
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= 0.688037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676817 18.417137
|
||
2 0.688162 18.725842
|
||
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= 0.688162
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676817 18.417128
|
||
2 0.688162 18.725833
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.792996785390642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2779 % / 1.5690 %
|
||
|
||
||T1||/||T2|| : 7.2901
|
||
|
||
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 | | 0.696176 |
|
||
| 3 2 | 1 1 | 25 | | 0.696176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.037585 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.037585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198144
|
||
|
||
|
||
Printed all double excitations greater than 0.027180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3030 % / 1.7259 %
|
||
|
||
||T1||/||T2|| : 6.9489
|
||
|
||
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 | | 0.696432 |
|
||
| 3 2 | 1 1 | 25 | | -0.696432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.038747 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.038747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.197961
|
||
|
||
|
||
Printed all double excitations greater than 0.028488
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.676817
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676848 18.417974
|
||
|
||
Converged root to diff. -0.000031 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.804310393811377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2779 % / 1.5690 %
|
||
|
||
||T1||/||T2|| : 7.2901
|
||
|
||
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 | | 0.696176 |
|
||
| 3 2 | 1 1 | 25 | | 0.696176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.037585 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.037585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198144
|
||
|
||
|
||
Printed all double excitations greater than 0.027180
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.618071
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4093273716 11.1383643757
|
||
2 0.5676749958 15.4472224164
|
||
3 0.6085286275 16.5589062846
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.071831126297695
|
||
@@ 5 2 -108.913483502100490
|
||
@@ 5 3 -108.872629870415750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9188 %
|
||
|
||
Double Excitation Contribution : 4.0812 %
|
||
|
||
||T1||/||T2|| : 4.8480
|
||
|
||
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 | | -0.672881 |
|
||
| 7 3 | 1 1 | 101 | | 0.672881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.069051 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.069051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.195876
|
||
|
||
Printed all double excitations greater than 0.040404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9872 %
|
||
|
||
Double Excitation Contribution : 5.0128 %
|
||
|
||
||T1||/||T2|| : 4.3530
|
||
|
||
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 | | 0.355133 |
|
||
| 5 1 | 1 3 | 57 | | 0.353199 |
|
||
| 6 2 | 1 1 | 85 | | 0.577970 |
|
||
| 7 3 | 1 1 | 101 | | 0.577970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.058109 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.058109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.194923
|
||
|
||
Printed all double excitations greater than 0.044779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5526 %
|
||
|
||
Double Excitation Contribution : 7.4474 %
|
||
|
||
||T1||/||T2|| : 3.5253
|
||
|
||
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 | | 0.875084 |
|
||
| 6 2 | 1 1 | 85 | | -0.237450 |
|
||
| 7 3 | 1 1 | 101 | | -0.237450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.074252 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.057978 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.098703 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.098703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.192409
|
||
|
||
Printed all double excitations greater than 0.054580
|
||
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= 0.608529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409376 11.139694
|
||
2 0.567756 15.449440
|
||
3 0.608560 16.559768
|
||
|
||
Converged root to diff. -0.000032 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.872598193106185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9188 %
|
||
|
||
Double Excitation Contribution : 4.0812 %
|
||
|
||
||T1||/||T2|| : 4.8480
|
||
|
||
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 | | -0.672881 |
|
||
| 7 3 | 1 1 | 101 | | 0.672881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.069051 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.069051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.195876
|
||
|
||
Printed all double excitations greater than 0.040404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9889 %
|
||
|
||
Double Excitation Contribution : 5.0111 %
|
||
|
||
||T1||/||T2|| : 4.3538
|
||
|
||
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 | | 0.355150 |
|
||
| 5 1 | 1 3 | 57 | | 0.353831 |
|
||
| 6 2 | 1 1 | 85 | | 0.577781 |
|
||
| 7 3 | 1 1 | 101 | | 0.577781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.058081 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.058081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.194924
|
||
|
||
Printed all double excitations greater than 0.044771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5599 %
|
||
|
||
Double Excitation Contribution : 7.4401 %
|
||
|
||
||T1||/||T2|| : 3.5271
|
||
|
||
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 | | 0.874850 |
|
||
| 6 2 | 1 1 | 85 | | -0.237864 |
|
||
| 7 3 | 1 1 | 101 | | -0.237864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.074172 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.057930 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.098641 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.098641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.192416
|
||
|
||
Printed all double excitations greater than 0.054553
|
||
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= 0.567756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409595 11.145648
|
||
2 0.568093 15.458585
|
||
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= 0.568093
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409593 11.145602
|
||
2 0.568090 15.458518
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.913068414062764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9296 %
|
||
|
||
Double Excitation Contribution : 4.0704 %
|
||
|
||
||T1||/||T2|| : 4.8546
|
||
|
||
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 | | -0.672907 |
|
||
| 7 3 | 1 1 | 101 | | 0.672907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.068784 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.068784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.195887
|
||
|
||
Printed all double excitations greater than 0.040351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9942 %
|
||
|
||
Double Excitation Contribution : 5.0058 %
|
||
|
||
||T1||/||T2|| : 4.3563
|
||
|
||
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 | | 0.356055 |
|
||
| 5 1 | 1 3 | 57 | | 0.356414 |
|
||
| 6 2 | 1 1 | 85 | | 0.576751 |
|
||
| 7 3 | 1 1 | 101 | | 0.576751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.057829 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.057829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.194930
|
||
|
||
Printed all double excitations greater than 0.044747
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.409593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410378 11.166956
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.410378
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410375 11.166862
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.070783856018522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9622 %
|
||
|
||
Double Excitation Contribution : 4.0378 %
|
||
|
||
||T1||/||T2|| : 4.8750
|
||
|
||
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 | | -0.672977 |
|
||
| 7 3 | 1 1 | 101 | | 0.672977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.067980 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.067980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.195921
|
||
|
||
Printed all double excitations greater than 0.040189
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.583864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3161363687 8.6025081919
|
||
2 0.3586236399 9.7586456529
|
||
3 0.5783035040 15.7364388373
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.165022129158373
|
||
@@ 5 2 -109.122534857946491
|
||
@@ 5 3 -108.902854993876119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3359 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1655 % / 0.4987 %
|
||
|
||
||T1||/||T2|| : 12.2300
|
||
|
||
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 | | 0.668723 |
|
||
| 6 2 | 2 1 | 86 | | 0.209764 |
|
||
| 7 3 | 1 1 | 101 | | 0.668723 |
|
||
| 7 3 | 2 1 | 102 | | 0.209764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003372 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003372 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006231 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008434 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005502 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004071 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004725 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003526 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003788 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003506 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011210 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003684 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006517 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003425 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003526 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004071 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004725 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003788 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003506 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003684 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006517 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003425 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003705 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003287 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008434 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009042 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005502 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005478 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011210 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006231 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006043 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005568 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003356 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004118 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009309 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005359 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003912 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009309 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005359 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.003912 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003530 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003530 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008271 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.004107 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005360 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004508 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004035 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003754 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003664 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003801 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004379 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008271 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003383 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004107 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007926 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004302 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003947 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004243 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010594 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004722 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009836 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003566 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006392 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006496 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003665 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009836 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003566 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006392 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004218 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004118 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009309 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005359 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.003912 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009309 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005359 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003912 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003530 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003530 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005360 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004508 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004035 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003754 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003664 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008271 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.004107 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003801 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004379 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008271 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003383 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004107 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009836 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003566 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006392 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003947 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006496 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003665 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007926 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004302 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004243 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010594 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004722 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009836 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003566 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006392 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004218 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003526 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003526 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009042 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005478 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006043 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005568 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003705 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003356 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.199335
|
||
|
||
|
||
Printed all double excitations greater than 0.003260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2965 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1219 % / 0.5816 %
|
||
|
||
||T1||/||T2|| : 11.8807
|
||
|
||
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 | | 0.675101 |
|
||
| 7 3 | 1 1 | 101 | | -0.675101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006068 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011674 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004131 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007053 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004998 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008393 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003708 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007062 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004336 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004793 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004114 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003788 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004195 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004852 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003741 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011262 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003845 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006037 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003456 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004998 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004336 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004852 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003741 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003845 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006037 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003456 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004793 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003788 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004195 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006098 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003664 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011674 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005411 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004131 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007053 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011262 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006068 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008393 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003708 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007062 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004114 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004202 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009454 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005611 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003933 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004444 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003744 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003522 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005060 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004649 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004228 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003876 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003580 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004470 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004316 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008160 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003447 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004101 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008382 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004412 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004012 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005101 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004602 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010932 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004756 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009694 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003485 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006332 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004222 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004202 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004444 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003744 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009454 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005611 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003933 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003522 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.005060 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004649 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004228 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003876 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003580 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004470 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004316 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008160 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003447 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004101 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004012 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005101 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008382 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004412 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004602 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010932 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004756 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009694 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003485 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006332 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004222 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004376 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005158 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003835 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005127 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005000 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005598 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004021 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006000 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004124 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004376 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005158 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003835 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005127 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006098 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005000 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003664 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005411 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005598 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004021 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006000 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
|
||
Printed all single excitations greater than 0.199295
|
||
|
||
|
||
Printed all double excitations greater than 0.003355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3895 % / 1.5546 %
|
||
|
||
||T1||/||T2|| : 7.1020
|
||
|
||
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 | | 0.259280 |
|
||
| 5 1 | 1 3 | 57 | | 0.929587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.029252 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.044023 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.044023 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.028381 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.028381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.198046
|
||
|
||
|
||
Printed all double excitations greater than 0.027886
|
||
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= 0.578304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316147 8.602801
|
||
2 0.358640 9.759102
|
||
3 0.578297 15.736269
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.902861220827361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3359 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1654 % / 0.4987 %
|
||
|
||
||T1||/||T2|| : 12.2300
|
||
|
||
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 | | 0.668723 |
|
||
| 6 2 | 2 1 | 86 | | 0.209765 |
|
||
| 7 3 | 1 1 | 101 | | 0.668723 |
|
||
| 7 3 | 2 1 | 102 | | 0.209765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003372 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003372 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006231 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008434 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005502 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004071 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004725 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003526 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003788 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003506 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011210 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003684 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006517 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003425 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003526 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004071 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004725 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003788 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003506 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003684 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006517 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003425 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003705 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003287 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008434 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009042 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005502 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005478 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011210 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006231 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006043 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005568 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003356 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004118 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009309 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005359 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003912 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009309 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005359 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.003912 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003530 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003530 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008271 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.004107 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005360 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004508 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004035 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003754 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003664 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003801 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004379 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008271 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003383 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004107 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007926 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004302 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003947 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004243 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010594 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004722 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009836 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003566 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006392 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006496 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003665 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009836 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003566 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006392 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004218 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004118 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009309 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005359 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.003912 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009309 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005359 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003912 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003530 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003530 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005360 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004508 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004035 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003754 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003664 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008271 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.004107 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003801 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004379 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008271 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003383 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004107 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009836 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003566 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006392 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003947 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006496 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003665 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007926 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004302 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004243 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010594 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004722 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009836 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003566 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006392 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004218 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003526 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003526 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009042 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005478 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006043 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005568 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003705 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003356 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.199335
|
||
|
||
|
||
Printed all double excitations greater than 0.003260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2965 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1219 % / 0.5816 %
|
||
|
||
||T1||/||T2|| : 11.8807
|
||
|
||
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 | | 0.675101 |
|
||
| 7 3 | 1 1 | 101 | | -0.675101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006068 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011674 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004131 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007053 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004998 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008393 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003708 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007062 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004336 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004793 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004114 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003788 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004195 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004852 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003741 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011262 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003845 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006037 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003456 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004998 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004336 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004852 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003741 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003845 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006037 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003456 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004793 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003788 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004195 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006098 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003664 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011674 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005411 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004131 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007053 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011262 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006068 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008393 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003708 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007062 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004114 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004202 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009454 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005611 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003933 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004444 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003744 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003522 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005060 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004649 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004228 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003876 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003580 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004470 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004316 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008160 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003447 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004101 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008382 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004412 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004012 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005101 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004602 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010932 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004756 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009694 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003485 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006332 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004222 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004202 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004444 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003744 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009454 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005611 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003933 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003522 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.005060 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004649 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004228 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003876 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003580 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004470 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004316 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008160 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003447 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004101 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004012 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005101 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008382 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004412 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004602 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010932 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004756 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009694 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003485 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006332 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004222 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004376 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005158 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003835 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005127 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005000 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005598 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004021 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006000 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004124 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004376 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005158 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003835 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005127 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006098 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005000 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003664 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005411 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005598 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004021 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006000 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
|
||
Printed all single excitations greater than 0.199295
|
||
|
||
|
||
Printed all double excitations greater than 0.003355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3895 % / 1.5546 %
|
||
|
||
||T1||/||T2|| : 7.1020
|
||
|
||
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 | | 0.259280 |
|
||
| 5 1 | 1 3 | 57 | | 0.929587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.029252 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.044023 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.044023 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.028381 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.028381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.198046
|
||
|
||
|
||
Printed all double excitations greater than 0.027886
|
||
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= 0.358640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316663 8.616828
|
||
2 0.359368 9.778902
|
||
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= 0.359368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316661 8.616795
|
||
2 0.359366 9.778851
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.121792320842687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1646 % / 0.4952 %
|
||
|
||
||T1||/||T2|| : 12.2699
|
||
|
||
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 | | 0.668625 |
|
||
| 6 2 | 2 1 | 86 | | 0.210028 |
|
||
| 7 3 | 1 1 | 101 | | 0.668625 |
|
||
| 7 3 | 2 1 | 102 | | 0.210028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003371 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003371 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006199 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008341 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005468 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004040 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004702 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003518 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003733 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003484 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011112 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003646 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006463 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003412 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003518 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004040 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004702 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003733 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003484 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003646 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006463 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003412 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003693 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003276 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008341 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009029 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005468 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005489 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011112 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006199 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006004 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005548 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003348 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003254 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003254 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004115 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009279 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005354 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003908 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009279 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005354 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.003908 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003525 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003525 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008227 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.004105 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005331 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004486 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004024 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003751 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003656 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003773 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004338 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008227 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003375 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004105 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007859 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004273 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003942 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004203 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010542 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004703 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009804 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003559 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006386 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006477 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003662 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009804 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003559 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006386 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004209 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004115 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009279 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005354 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.003908 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009279 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005354 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003908 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003525 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003525 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005331 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004486 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004024 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003751 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003656 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008227 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.004105 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003773 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004338 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008227 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003375 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004105 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009804 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003559 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006386 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003942 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006477 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003662 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007859 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004273 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004203 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010542 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004703 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009804 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003559 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006386 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004209 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003518 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003518 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009029 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005489 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006004 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005548 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003693 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003348 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199339
|
||
|
||
|
||
Printed all double excitations greater than 0.003249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1209 % / 0.5785 %
|
||
|
||
||T1||/||T2|| : 11.9155
|
||
|
||
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 | | 0.675041 |
|
||
| 7 3 | 1 1 | 101 | | -0.675041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003348 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003348 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006034 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011682 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004169 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007080 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004967 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008347 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003714 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007048 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004308 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004780 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004107 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003775 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004184 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004793 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003723 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011158 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003805 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005986 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003446 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004967 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004308 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004793 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003723 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003805 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005986 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003446 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004780 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003775 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004184 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006007 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003642 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011682 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005371 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004169 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007080 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011158 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006034 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008347 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003714 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007048 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004107 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004201 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009421 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005607 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003929 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004433 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003743 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003515 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005037 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004628 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004217 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003873 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003573 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004442 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004280 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008114 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003441 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004099 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008321 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004388 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004007 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005088 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004559 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010882 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004738 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009657 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003475 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006324 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004210 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004201 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004433 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003743 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009421 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005607 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003929 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003515 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.005037 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004628 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004217 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003873 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003573 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004442 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004280 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008114 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003441 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004099 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004007 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005088 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008321 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004388 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004559 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010882 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004738 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009657 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003475 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006324 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004210 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004361 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005140 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003832 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005098 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.004964 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005595 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004004 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005978 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004120 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004361 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005140 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003832 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005098 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006007 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.004964 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003642 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005371 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005595 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004004 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005978 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
|
||
Printed all single excitations greater than 0.199299
|
||
|
||
|
||
Printed all double excitations greater than 0.003345
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.316661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316757 8.619395
|
||
|
||
Converged root to diff. -0.000096 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.164401541595367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1644 % / 0.4946 %
|
||
|
||
||T1||/||T2|| : 12.2772
|
||
|
||
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 | | 0.668622 |
|
||
| 6 2 | 2 1 | 86 | | 0.210035 |
|
||
| 7 3 | 1 1 | 101 | | 0.668622 |
|
||
| 7 3 | 2 1 | 102 | | 0.210035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003370 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003370 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006193 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008325 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005462 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004038 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004696 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003516 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003725 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003481 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011095 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003640 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006455 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003410 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003516 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004038 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004696 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003725 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003481 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003640 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006455 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003410 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003689 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003273 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008325 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009025 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005462 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005491 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011095 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006193 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.005991 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005544 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003345 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003251 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003251 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004115 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009272 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005353 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003907 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009272 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005353 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.003907 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003523 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003523 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008221 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.004106 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005327 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004482 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004021 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003750 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003654 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003769 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004333 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008221 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003374 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004106 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007852 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004270 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003940 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004196 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010536 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004700 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009799 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003558 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006385 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006471 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003661 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009799 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003558 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006385 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004206 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004115 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009272 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005353 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.003907 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009272 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005353 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003907 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003523 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003523 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005327 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004482 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004021 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003750 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003654 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008221 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.004106 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003769 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004333 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008221 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003374 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004106 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009799 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003558 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006385 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003940 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006471 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003661 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007852 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004270 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004196 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010536 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004700 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009799 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003558 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006385 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004206 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003516 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003516 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009025 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005491 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.005991 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005544 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003689 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003345 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199340
|
||
|
||
|
||
Printed all double excitations greater than 0.003247
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.745365
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3662444724 9.9660190529
|
||
2 0.6686785729 18.1956695604
|
||
3 0.7407363851 20.1564623734
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.114914025487721
|
||
@@ 6 2 -108.812479924964492
|
||
@@ 6 3 -108.740422112771313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5199 %
|
||
|
||
Double Excitation Contribution : 7.4801 %
|
||
|
||
||T1||/||T2|| : 3.5169
|
||
|
||
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 | | 0.933026 |
|
||
| 6 1 | 2 3 | 34 | | 0.216683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.098928 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.057176 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.154570 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.192375
|
||
|
||
Printed all double excitations greater than 0.054700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3650 %
|
||
|
||
Double Excitation Contribution : 5.6350 %
|
||
|
||
||T1||/||T2|| : 4.0922
|
||
|
||
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 | | 0.961873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050777 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.053857 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.055345 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063538 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.057363 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.066010 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194283
|
||
|
||
Printed all double excitations greater than 0.047476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6481 %
|
||
|
||
Double Excitation Contribution : 11.3519 %
|
||
|
||
||T1||/||T2|| : 2.7945
|
||
|
||
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 | | 0.900907 |
|
||
| 6 1 | 2 3 | 34 | | -0.250345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.134867 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.123847 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | 24466 | 0.071590 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.067847 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.093365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.188306
|
||
|
||
Printed all double excitations greater than 0.067385
|
||
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= 0.740736
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366251 9.966205
|
||
2 0.668699 18.196230
|
||
3 0.740748 20.156773
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.740410706726351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5206 %
|
||
|
||
Double Excitation Contribution : 7.4794 %
|
||
|
||
||T1||/||T2|| : 3.5171
|
||
|
||
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 | | 0.933028 |
|
||
| 6 1 | 2 3 | 34 | | 0.216691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.098924 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.057174 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.154563 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.192375
|
||
|
||
Printed all double excitations greater than 0.054697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3650 %
|
||
|
||
Double Excitation Contribution : 5.6350 %
|
||
|
||
||T1||/||T2|| : 4.0922
|
||
|
||
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 | | 0.961873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050776 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.053857 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.055343 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063538 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.057363 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.066010 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194283
|
||
|
||
Printed all double excitations greater than 0.047476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6539 %
|
||
|
||
Double Excitation Contribution : 11.3461 %
|
||
|
||
||T1||/||T2|| : 2.7953
|
||
|
||
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 | | 0.900945 |
|
||
| 6 1 | 2 3 | 34 | | -0.250323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.134825 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.123806 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | 24466 | 0.071575 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.067814 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.093344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.188312
|
||
|
||
Printed all double excitations greater than 0.067368
|
||
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= 0.668699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366384 9.969823
|
||
2 0.669087 18.206789
|
||
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= 0.669087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366384 9.969824
|
||
2 0.669086 18.206744
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.812072935453216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5693 %
|
||
|
||
Double Excitation Contribution : 7.4307 %
|
||
|
||
||T1||/||T2|| : 3.5295
|
||
|
||
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 | | 0.933287 |
|
||
| 6 1 | 2 3 | 34 | | 0.216700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.098458 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.057019 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.153930 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.192426
|
||
|
||
Printed all double excitations greater than 0.054519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4040 %
|
||
|
||
Double Excitation Contribution : 5.5960 %
|
||
|
||
||T1||/||T2|| : 4.1073
|
||
|
||
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 | | 0.962061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050378 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.053676 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054909 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063214 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.057026 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.065773 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.194323
|
||
|
||
Printed all double excitations greater than 0.047312
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366384
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366923 9.984489
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366923 9.984471
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.114235940020791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7401 %
|
||
|
||
Double Excitation Contribution : 7.2599 %
|
||
|
||
||T1||/||T2|| : 3.5741
|
||
|
||
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 | | 0.934186 |
|
||
| 6 1 | 2 3 | 34 | | 0.216777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.096865 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.056448 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.151694 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.055670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.192603
|
||
|
||
Printed all double excitations greater than 0.053889
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.733737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3171036078 8.6288281054
|
||
2 0.6601524580 17.9636621715
|
||
3 0.7283487116 19.8193766295
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.164054890103344
|
||
@@ 6 2 -108.821006039886171
|
||
@@ 6 3 -108.752809786301583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3026 % / 1.2805 %
|
||
|
||
||T1||/||T2|| : 7.8845
|
||
|
||
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 | | 0.955638 |
|
||
| 6 1 | 2 3 | 34 | | 0.252312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.055789 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031477 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198411
|
||
|
||
|
||
Printed all double excitations greater than 0.025165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3684 % / 1.3210 %
|
||
|
||
||T1||/||T2|| : 7.6285
|
||
|
||
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 | | 0.967614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030125 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031317 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028688 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.026587 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198303
|
||
|
||
|
||
Printed all double excitations greater than 0.025995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2867 % / 3.2722 %
|
||
|
||
||T1||/||T2|| : 5.2056
|
||
|
||
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 | | 0.878747 |
|
||
| 6 1 | 2 3 | 34 | | -0.388484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.060691 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.055465 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.044802 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.066895 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.051632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.196409
|
||
|
||
|
||
Printed all double excitations greater than 0.037730
|
||
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= 0.728349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317105 8.628862
|
||
2 0.660166 17.964030
|
||
3 0.728357 19.819608
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.752801276549178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3026 % / 1.2805 %
|
||
|
||
||T1||/||T2|| : 7.8846
|
||
|
||
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 | | 0.955638 |
|
||
| 6 1 | 2 3 | 34 | | 0.252312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.055788 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031476 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198411
|
||
|
||
|
||
Printed all double excitations greater than 0.025164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3684 % / 1.3210 %
|
||
|
||
||T1||/||T2|| : 7.6285
|
||
|
||
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 | | 0.967609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030125 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031317 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028688 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.026587 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.198303
|
||
|
||
|
||
Printed all double excitations greater than 0.025995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4428 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2866 % / 3.2706 %
|
||
|
||
||T1||/||T2|| : 5.2069
|
||
|
||
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 | | 0.878765 |
|
||
| 6 1 | 2 3 | 34 | | -0.388454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.060668 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.055446 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.044790 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.066876 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.051618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.196411
|
||
|
||
|
||
Printed all double excitations greater than 0.037721
|
||
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= 0.660166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317251 8.632839
|
||
2 0.660519 17.973632
|
||
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= 0.660519
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317251 8.632838
|
||
2 0.660518 17.973609
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.820640513203244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4250 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3011 % / 1.2739 %
|
||
|
||
||T1||/||T2|| : 7.9052
|
||
|
||
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 | | 0.955689 |
|
||
| 6 1 | 2 3 | 34 | | 0.252291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.055584 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031382 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.198419
|
||
|
||
|
||
Printed all double excitations greater than 0.025100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3234 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3658 % / 1.3108 %
|
||
|
||
||T1||/||T2|| : 7.6579
|
||
|
||
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 | | 0.967577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029884 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031147 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028529 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.026460 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.198316
|
||
|
||
|
||
Printed all double excitations greater than 0.025897
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.317251
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317908 8.650726
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.317908
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317908 8.650722
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.163250300331882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2952 % / 1.2453 %
|
||
|
||
||T1||/||T2|| : 7.9947
|
||
|
||
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 | | 0.955898 |
|
||
| 6 1 | 2 3 | 34 | | 0.252211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.054665 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.030999 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.024823
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.745365
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3662444724 9.9660190529
|
||
2 0.6686785729 18.1956695604
|
||
3 0.7407363851 20.1564623734
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.114914025487735
|
||
@@ 7 2 -108.812479924964506
|
||
@@ 7 3 -108.740422112771242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5199 %
|
||
|
||
Double Excitation Contribution : 7.4801 %
|
||
|
||
||T1||/||T2|| : 3.5169
|
||
|
||
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 | | 0.933026 |
|
||
| 7 1 | 2 3 | 34 | | 0.216683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.154570 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.057176 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.098928 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.192375
|
||
|
||
Printed all double excitations greater than 0.054700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3650 %
|
||
|
||
Double Excitation Contribution : 5.6350 %
|
||
|
||
||T1||/||T2|| : 4.0922
|
||
|
||
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 | | 0.961873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050777 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.053857 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.055345 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.066010 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051791 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.057363 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194283
|
||
|
||
Printed all double excitations greater than 0.047476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6481 %
|
||
|
||
Double Excitation Contribution : 11.3519 %
|
||
|
||
||T1||/||T2|| : 2.7945
|
||
|
||
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 | | 0.900907 |
|
||
| 7 1 | 2 3 | 34 | | -0.250345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.123847 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.134867 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.093365 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | 32461 | 0.071590 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.067847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.188306
|
||
|
||
Printed all double excitations greater than 0.067385
|
||
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= 0.740736
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366251 9.966205
|
||
2 0.668699 18.196230
|
||
3 0.740748 20.156773
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.740410706726280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5206 %
|
||
|
||
Double Excitation Contribution : 7.4794 %
|
||
|
||
||T1||/||T2|| : 3.5171
|
||
|
||
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 | | 0.933028 |
|
||
| 7 1 | 2 3 | 34 | | 0.216691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.154563 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.057174 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.098924 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.192375
|
||
|
||
Printed all double excitations greater than 0.054697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3650 %
|
||
|
||
Double Excitation Contribution : 5.6350 %
|
||
|
||
||T1||/||T2|| : 4.0922
|
||
|
||
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 | | 0.961873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050776 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.053857 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.055343 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.066010 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051791 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.057363 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194283
|
||
|
||
Printed all double excitations greater than 0.047476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6539 %
|
||
|
||
Double Excitation Contribution : 11.3461 %
|
||
|
||
||T1||/||T2|| : 2.7953
|
||
|
||
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 | | 0.900945 |
|
||
| 7 1 | 2 3 | 34 | | -0.250323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.123806 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.134825 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.093344 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | 32461 | 0.071575 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.067814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.188312
|
||
|
||
Printed all double excitations greater than 0.067368
|
||
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= 0.668699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366384 9.969823
|
||
2 0.669087 18.206789
|
||
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= 0.669087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366384 9.969824
|
||
2 0.669086 18.206744
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.812072935453230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5693 %
|
||
|
||
Double Excitation Contribution : 7.4307 %
|
||
|
||
||T1||/||T2|| : 3.5295
|
||
|
||
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 | | 0.933287 |
|
||
| 7 1 | 2 3 | 34 | | 0.216700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.153930 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.057019 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.098458 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.192426
|
||
|
||
Printed all double excitations greater than 0.054519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4040 %
|
||
|
||
Double Excitation Contribution : 5.5960 %
|
||
|
||
||T1||/||T2|| : 4.1073
|
||
|
||
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 | | 0.962061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050378 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.053676 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054909 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.065773 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051537 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.057026 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.194323
|
||
|
||
Printed all double excitations greater than 0.047312
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366384
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366923 9.984489
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366923 9.984471
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.114235940020791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7401 %
|
||
|
||
Double Excitation Contribution : 7.2599 %
|
||
|
||
||T1||/||T2|| : 3.5741
|
||
|
||
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 | | 0.934186 |
|
||
| 7 1 | 2 3 | 34 | | 0.216777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.151694 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.056448 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.096865 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.055670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.192603
|
||
|
||
Printed all double excitations greater than 0.053889
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.733737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3171036078 8.6288281054
|
||
2 0.6601524580 17.9636621715
|
||
3 0.7283487116 19.8193766295
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.164054890103358
|
||
@@ 7 2 -108.821006039886214
|
||
@@ 7 3 -108.752809786301526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3026 % / 1.2805 %
|
||
|
||
||T1||/||T2|| : 7.8845
|
||
|
||
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 | | 0.955638 |
|
||
| 7 1 | 2 3 | 34 | | 0.252312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031477 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030728 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.055789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198411
|
||
|
||
|
||
Printed all double excitations greater than 0.025165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3684 % / 1.3210 %
|
||
|
||
||T1||/||T2|| : 7.6285
|
||
|
||
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 | | 0.967614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030125 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.026587 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026850 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028688 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198303
|
||
|
||
|
||
Printed all double excitations greater than 0.025995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2867 % / 3.2722 %
|
||
|
||
||T1||/||T2|| : 5.2056
|
||
|
||
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 | | 0.878747 |
|
||
| 7 1 | 2 3 | 34 | | -0.388484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.055465 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.044802 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.060691 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.051632 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.066895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.196409
|
||
|
||
|
||
Printed all double excitations greater than 0.037730
|
||
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= 0.728349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317105 8.628862
|
||
2 0.660166 17.964030
|
||
3 0.728357 19.819608
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.752801276549121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3026 % / 1.2805 %
|
||
|
||
||T1||/||T2|| : 7.8846
|
||
|
||
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 | | 0.955638 |
|
||
| 7 1 | 2 3 | 34 | | 0.252312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031476 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030729 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.055788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198411
|
||
|
||
|
||
Printed all double excitations greater than 0.025164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3684 % / 1.3210 %
|
||
|
||
||T1||/||T2|| : 7.6285
|
||
|
||
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 | | 0.967609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030125 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.026587 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026850 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028688 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.198303
|
||
|
||
|
||
Printed all double excitations greater than 0.025995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4428 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2866 % / 3.2706 %
|
||
|
||
||T1||/||T2|| : 5.2069
|
||
|
||
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 | | 0.878765 |
|
||
| 7 1 | 2 3 | 34 | | -0.388454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.055446 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.044790 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.060668 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.051618 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.066876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.196411
|
||
|
||
|
||
Printed all double excitations greater than 0.037721
|
||
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= 0.660166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317251 8.632839
|
||
2 0.660519 17.973632
|
||
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= 0.660519
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317251 8.632838
|
||
2 0.660518 17.973609
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.820640513203273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4250 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3011 % / 1.2739 %
|
||
|
||
||T1||/||T2|| : 7.9052
|
||
|
||
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 | | 0.955689 |
|
||
| 7 1 | 2 3 | 34 | | 0.252291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031382 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030603 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.055584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.198419
|
||
|
||
|
||
Printed all double excitations greater than 0.025100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3234 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3658 % / 1.3108 %
|
||
|
||
||T1||/||T2|| : 7.6579
|
||
|
||
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 | | 0.967577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029884 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.026460 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026686 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028529 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.198316
|
||
|
||
|
||
Printed all double excitations greater than 0.025897
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.317251
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317908 8.650726
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.317908
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317908 8.650722
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.163250300331896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2952 % / 1.2453 %
|
||
|
||
||T1||/||T2|| : 7.9947
|
||
|
||
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 | | 0.955898 |
|
||
| 7 1 | 2 3 | 34 | | 0.252211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.030999 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030073 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.054665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.024823
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.851886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3939595014 10.7201833544
|
||
2 0.4079303600 11.1003497579
|
||
3 0.8396071494 22.8468727285
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.087198996523540
|
||
@@ 8 2 -109.073228137838285
|
||
@@ 8 3 -108.641551348448544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2883 %
|
||
|
||
Double Excitation Contribution : 2.7117 %
|
||
|
||
||T1||/||T2|| : 5.9898
|
||
|
||
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 | | -0.674166 |
|
||
| 7 2 | 1 1 | 25 | | 0.674166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006663 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006663 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011068 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008220 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007823 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007800 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008231 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010104 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007663 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010448 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.014829 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011655 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010003 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010944 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007105 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007459 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.018971 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011073 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010944 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009971 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011943 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008295 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010104 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007663 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010448 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007459 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.018971 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011072 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010944 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009971 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.014829 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011655 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010003 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010944 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007105 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011943 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008295 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007823 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007800 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008231 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011068 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008220 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008340 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.018632 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011042 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.007622 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018632 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011042 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.007622 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009771 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009586 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008736 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007921 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.007007 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016671 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008174 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016671 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008174 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010118 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010118 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.020006 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007104 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020006 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.007104 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012828 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012828 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009114 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008340 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018632 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011042 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.007622 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.018632 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011042 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.007622 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016671 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008174 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009771 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009586 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008736 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007921 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.007007 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016671 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008174 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020006 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.007104 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010118 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010118 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012828 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.020006 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007104 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012828 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009114 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010104 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007663 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009401 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010944 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.006962 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009969 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008647 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013214 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.011108 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010448 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.007730 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008635 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010668 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011943 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008295 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.012236 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007155 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.012226 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016717 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010944 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009829 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007082 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008715 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010104 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007663 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.012226 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016717 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010944 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009829 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.011108 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010448 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.007730 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010668 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011943 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009401 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010944 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.006962 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008295 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.012236 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007082 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013214 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008635 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008715 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009969 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008647 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.197270
|
||
|
||
Printed all double excitations greater than 0.006587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8599 %
|
||
|
||
Double Excitation Contribution : 4.1401 %
|
||
|
||
||T1||/||T2|| : 4.8119
|
||
|
||
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 | | 0.672756 |
|
||
| 7 2 | 1 1 | 25 | | 0.672756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.070547 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.070547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.195816
|
||
|
||
Printed all double excitations greater than 0.040694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2102 %
|
||
|
||
Double Excitation Contribution : 8.7898 %
|
||
|
||
||T1||/||T2|| : 3.2213
|
||
|
||
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 | | 0.653241 |
|
||
| 7 2 | 2 1 | 26 | | 0.653151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.063719 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.063713 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.077033 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.065228 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.062391 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.062399 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.065238 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.077040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.191008
|
||
|
||
Printed all double excitations greater than 0.059295
|
||
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= 0.839607
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.394027 10.722032
|
||
2 0.408012 11.102559
|
||
3 0.839683 22.848924
|
||
|
||
Converged root to diff. -0.000075 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.641475980499692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2890 %
|
||
|
||
Double Excitation Contribution : 2.7110 %
|
||
|
||
||T1||/||T2|| : 5.9905
|
||
|
||
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 | | -0.674167 |
|
||
| 7 2 | 1 1 | 25 | | 0.674167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006662 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006662 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011065 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008219 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007822 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007802 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008231 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010103 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007662 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010444 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.014827 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011657 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010004 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010944 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007107 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007460 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.018971 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011073 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010944 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009973 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011941 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008295 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010103 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007662 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010444 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007459 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.018971 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011073 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010944 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009973 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.014827 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011657 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010004 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010944 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007107 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011941 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008295 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007822 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007802 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008231 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011065 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008219 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008340 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.018630 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011041 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.007622 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018630 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011041 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.007622 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009769 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009584 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008736 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007921 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.007005 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016667 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008175 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016667 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008175 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010118 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010118 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.020003 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007104 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020003 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.007104 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012828 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012828 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009112 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008340 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018630 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011041 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.007622 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.018630 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011041 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.007622 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016667 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008175 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009769 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009584 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008736 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007921 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.007005 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016667 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008175 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020003 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.007104 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010118 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010118 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012828 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.020003 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007104 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012828 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009112 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010103 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007662 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009404 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010944 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.006967 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009965 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008646 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013209 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.011098 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010444 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.007728 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008634 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010664 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011941 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008295 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.012227 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007155 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.012211 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016718 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010944 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009832 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007080 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008711 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010103 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007662 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.012211 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016718 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010944 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009832 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.011098 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010444 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.007728 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010664 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011941 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009404 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010944 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.006967 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008295 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.012227 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007080 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013209 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008634 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008711 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009965 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008646 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.197270
|
||
|
||
Printed all double excitations greater than 0.006586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8628 %
|
||
|
||
Double Excitation Contribution : 4.1372 %
|
||
|
||
||T1||/||T2|| : 4.8137
|
||
|
||
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 | | 0.672762 |
|
||
| 7 2 | 1 1 | 25 | | 0.672762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.070478 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.070479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.195819
|
||
|
||
Printed all double excitations greater than 0.040680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2258 %
|
||
|
||
Double Excitation Contribution : 8.7742 %
|
||
|
||
||T1||/||T2|| : 3.2245
|
||
|
||
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 | | 0.653294 |
|
||
| 7 2 | 2 1 | 26 | | 0.653206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.063678 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.063671 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.076937 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.065110 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.062332 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.062340 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.065119 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.076945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.191024
|
||
|
||
Printed all double excitations greater than 0.059242
|
||
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= 0.408012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396065 10.777470
|
||
2 0.410386 11.167168
|
||
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= 0.410386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396056 10.777226
|
||
2 0.410375 11.166882
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.070783110975853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3094 %
|
||
|
||
Double Excitation Contribution : 2.6906 %
|
||
|
||
||T1||/||T2|| : 6.0139
|
||
|
||
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 | | -0.674096 |
|
||
| 7 2 | 1 1 | 25 | | 0.674096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006639 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006639 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011034 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008232 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007801 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007819 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008233 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010051 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007652 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010334 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.014827 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011744 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010092 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010926 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007187 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007486 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.018969 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011128 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010926 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010029 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011871 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008275 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010051 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007652 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010334 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007486 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.018969 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011128 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010926 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010029 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.014827 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011744 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010092 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010926 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007187 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011871 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008275 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007801 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007819 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008233 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011034 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008232 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008337 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.018527 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011028 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.007611 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018527 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011028 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.007611 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009678 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009492 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008670 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007912 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.006973 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016492 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008172 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016492 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008172 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010082 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010082 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019883 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007079 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019883 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.007079 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012808 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012808 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009061 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008337 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018527 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011028 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.007611 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.018527 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011028 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.007611 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016492 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008172 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009678 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009492 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008670 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007912 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.006973 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016492 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008172 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019883 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.007079 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010082 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010082 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012808 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019883 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007079 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012808 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009061 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010051 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007652 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009522 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010926 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007079 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009819 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008612 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013052 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.010775 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010334 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.007639 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008611 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010490 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011871 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008275 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011994 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007120 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.011766 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016747 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010926 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009922 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007036 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008601 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010051 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007652 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.011766 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016747 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010926 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009922 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.010775 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010334 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.007639 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010490 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011871 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009522 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010926 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007079 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008275 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011994 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007036 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013052 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008611 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008601 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009819 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008612 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.197291
|
||
|
||
Printed all double excitations greater than 0.006561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9626 %
|
||
|
||
Double Excitation Contribution : 4.0374 %
|
||
|
||
||T1||/||T2|| : 4.8753
|
||
|
||
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 | | 0.672978 |
|
||
| 7 2 | 1 1 | 25 | | 0.672978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067970 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.195921
|
||
|
||
Printed all double excitations greater than 0.040187
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.396056
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396112 10.778754
|
||
|
||
Converged root to diff. -0.000056 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.085046550897076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3098 %
|
||
|
||
Double Excitation Contribution : 2.6902 %
|
||
|
||
||T1||/||T2|| : 6.0143
|
||
|
||
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 | | -0.674095 |
|
||
| 7 2 | 1 1 | 25 | | 0.674095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006638 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006638 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011034 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008231 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007801 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007820 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008233 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010050 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007652 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010334 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.014830 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011741 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010092 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010926 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007189 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007489 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.018967 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011128 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010926 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010031 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011871 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008275 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010050 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007652 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010334 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007489 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.018967 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011128 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010926 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010031 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.014830 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011741 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010092 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010926 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007189 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011871 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008275 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007801 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007820 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008233 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011034 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008231 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008337 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.018524 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011028 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.007611 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018524 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011028 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.007611 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009677 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009489 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008669 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007912 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.006971 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016491 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008173 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016491 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008173 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010081 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010081 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019882 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007080 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019882 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.007080 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012809 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012809 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009060 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008337 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018524 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011028 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.007611 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.018524 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011028 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.007611 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016491 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008173 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009677 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009489 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008669 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007912 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.006971 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016491 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008173 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019882 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.007080 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010081 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010081 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012809 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019882 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007080 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012809 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009060 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010050 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007652 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009520 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010926 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007082 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009813 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008611 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013046 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.010769 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010334 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.007638 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008609 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010488 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011871 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008275 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011988 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007119 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.011758 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016746 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010926 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009924 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007034 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008597 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010050 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007652 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.011758 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016746 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010926 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009924 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.010769 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010334 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.007638 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010488 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011871 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009520 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010926 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007082 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008275 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011988 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007034 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013046 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008609 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008597 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009813 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008611 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.197291
|
||
|
||
Printed all double excitations greater than 0.006561
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.843271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3576033563 9.7308823235
|
||
2 0.3868207636 10.5259284199
|
||
3 0.7899347292 21.4952174176
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.123555141557929
|
||
@@ 8 2 -109.094337734231388
|
||
@@ 8 3 -108.691223768653629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1232 % / 0.5857 %
|
||
|
||
||T1||/||T2|| : 11.8350
|
||
|
||
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 | | 0.675192 |
|
||
| 7 2 | 1 1 | 25 | | 0.675191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005426 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004394 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004124 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005630 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004132 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007863 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007245 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006055 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004173 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006221 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.007863 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003692 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007245 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005463 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006055 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004173 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004124 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005630 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004132 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005426 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004394 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004204 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009497 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005617 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.003939 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004458 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003746 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003530 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005088 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004677 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004243 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003879 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003589 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008224 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | 0.004102 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004520 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004361 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003455 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008464 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004444 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004018 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005115 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004659 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.010994 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004777 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004043 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009742 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.003497 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006341 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004237 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004204 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004458 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003746 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009497 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005617 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.003939 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003530 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008224 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | 0.004102 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005088 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004677 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004243 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003879 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003589 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004520 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004361 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003455 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009742 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.003497 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004018 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005115 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006341 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008464 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004444 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004659 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.010994 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004778 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004043 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004237 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004395 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.005179 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003839 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004357 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005603 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006282 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004940 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005166 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003766 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004122 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.005040 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006028 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004130 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003908 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006111 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003555 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.008586 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006085 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003521 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003470 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004376 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004395 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.005179 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003839 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008586 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006085 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003521 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004940 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005166 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003766 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.005040 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006028 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006221 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003692 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004357 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005463 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005603 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004130 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003908 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006111 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003470 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006282 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004122 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004376 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.199290
|
||
|
||
|
||
Printed all double excitations greater than 0.003368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1525 % / 1.0750 %
|
||
|
||
||T1||/||T2|| : 8.9702
|
||
|
||
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 | | 0.678687 |
|
||
| 7 2 | 1 1 | 25 | | -0.678687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.036200 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.036200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.6124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8561 % / 94.5316 %
|
||
|
||
||T1||/||T2|| : 0.2199
|
||
|
||
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 | | -0.139680 |
|
||
| 6 3 | 2 1 | 42 | | -0.048836 |
|
||
| 7 2 | 2 1 | 26 | | -0.048879 |
|
||
| 8 1 | 1 3 | 17 | | 0.135193 |
|
||
| 8 1 | 2 3 | 18 | | 0.045697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.643702 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.643705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9345
|
||
|
||
|
||
Printed all single excitations greater than 0.042953
|
||
|
||
|
||
Printed all double excitations greater than 0.195333
|
||
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= 0.789935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.357831 9.737065
|
||
2 0.387146 10.534790
|
||
3 0.791490 21.537540
|
||
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= 0.791490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.357825 9.736914
|
||
2 0.387139 10.534595
|
||
3 0.791448 21.536406
|
||
|
||
Converged root to diff. 0.000042 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.689710127061616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1229 % / 0.5849 %
|
||
|
||
||T1||/||T2|| : 11.8441
|
||
|
||
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 | | 0.675171 |
|
||
| 7 2 | 1 1 | 25 | | 0.675171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005420 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004392 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004124 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005633 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004134 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007856 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007243 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006055 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004176 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006197 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.007856 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003687 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007243 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005452 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006055 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004176 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004124 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005633 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004134 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005420 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004392 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004204 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009488 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005616 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.003938 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004454 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003746 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003530 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005082 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004671 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004241 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003878 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003587 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008213 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | 0.004103 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004518 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004355 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003455 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008452 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004439 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004016 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005112 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004647 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.010983 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004774 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004039 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009734 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.003495 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006340 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004233 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004204 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004454 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003746 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009488 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005616 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.003938 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003530 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008213 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | 0.004103 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005082 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004671 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004241 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003878 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003587 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004518 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004355 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003455 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009734 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.003495 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004016 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005112 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006340 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008452 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004439 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004647 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.010983 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004774 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004039 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004233 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004391 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.005175 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003838 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004359 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005603 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006265 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004924 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005160 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003762 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004118 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.005032 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006023 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004129 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003896 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006099 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003551 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.008559 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006086 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003527 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003467 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004366 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004391 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.005175 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003838 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008559 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006086 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003527 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004924 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005160 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003762 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.005032 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006023 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006196 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003687 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004359 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005452 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005603 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004129 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003896 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006099 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003467 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006265 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004118 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004366 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
|
||
Printed all single excitations greater than 0.199291
|
||
|
||
|
||
Printed all double excitations greater than 0.003365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1522 % / 1.0705 %
|
||
|
||
||T1||/||T2|| : 8.9881
|
||
|
||
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 | | 0.678683 |
|
||
| 7 2 | 1 1 | 25 | | -0.678683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.035999 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.035999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
|
||
Printed all single excitations greater than 0.198774
|
||
|
||
|
||
Printed all double excitations greater than 0.022115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.6917 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8525 % / 94.4558 %
|
||
|
||
||T1||/||T2|| : 0.2219
|
||
|
||
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 | | -0.140875 |
|
||
| 6 3 | 2 1 | 42 | | -0.050312 |
|
||
| 7 2 | 2 1 | 26 | | -0.050306 |
|
||
| 8 1 | 1 3 | 17 | | 0.135681 |
|
||
| 8 1 | 2 3 | 18 | | 0.045724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.643370 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.643370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9345
|
||
|
||
|
||
Printed all single excitations greater than 0.043321
|
||
|
||
|
||
Printed all double excitations greater than 0.195252
|
||
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= 0.387139
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359283 9.776589
|
||
2 0.389234 10.591598
|
||
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= 0.389234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359278 9.776439
|
||
2 0.389227 10.591406
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.091931492466912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1210 % / 0.5788 %
|
||
|
||
||T1||/||T2|| : 11.9115
|
||
|
||
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 | | 0.675045 |
|
||
| 7 2 | 1 1 | 25 | | 0.675045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.003348 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.003348 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005382 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003348 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004382 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004133 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005658 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004148 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007793 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007234 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006054 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004190 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006020 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.007793 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003645 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007234 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005376 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006054 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004190 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004133 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005658 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004148 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005382 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003348 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004382 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004201 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009425 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005607 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.003929 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004434 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003742 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003517 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005039 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004631 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004219 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003873 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003574 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008118 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | 0.004099 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004446 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004283 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003441 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008327 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004390 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004008 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005091 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004565 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.010888 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004740 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004006 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009661 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.003476 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006325 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004211 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004201 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004434 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003742 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009425 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005607 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.003929 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003517 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008118 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | 0.004099 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005039 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004631 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004219 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003873 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003574 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004446 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004283 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003441 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009661 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.003476 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004008 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005091 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006325 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008327 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004390 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004565 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.010888 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004740 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004006 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004211 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004363 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.005143 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003832 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004377 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005595 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003346 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006185 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004800 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005100 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003725 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004097 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004970 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005980 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004120 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003810 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005992 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003531 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.008345 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006091 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003559 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003447 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004311 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004363 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.005143 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003832 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008345 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006091 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003559 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004800 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005100 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003725 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004970 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005980 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006020 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003645 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004377 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005376 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005595 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003346 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004120 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003810 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005992 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003447 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006185 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004097 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004311 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
|
||
Printed all single excitations greater than 0.199299
|
||
|
||
|
||
Printed all double excitations greater than 0.003346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1499 % / 1.0416 %
|
||
|
||
||T1||/||T2|| : 9.1064
|
||
|
||
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 | | 0.678659 |
|
||
| 7 2 | 1 1 | 25 | | -0.678659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.034744 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.034744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.198805
|
||
|
||
|
||
Printed all double excitations greater than 0.021831
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.359278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359356 9.778570
|
||
|
||
Converged root to diff. -0.000078 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.121802668582873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1210 % / 0.5788 %
|
||
|
||
||T1||/||T2|| : 11.9115
|
||
|
||
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 | | 0.675045 |
|
||
| 7 2 | 1 1 | 25 | | 0.675045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.003348 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.003348 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005382 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003348 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004382 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004133 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005658 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004148 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007793 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007234 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006054 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004190 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006020 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.007793 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003645 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007234 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005376 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006054 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004190 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004133 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005658 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004148 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005382 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003348 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004382 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004201 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009425 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005607 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.003929 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004434 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003742 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003517 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005039 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004631 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004219 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003873 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003574 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008118 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | 0.004099 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004446 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004283 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003441 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008327 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004390 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004008 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005091 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004565 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.010888 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004740 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004006 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009661 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.003476 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006325 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004211 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004201 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004434 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003742 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009425 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005607 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.003929 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003517 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008118 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | 0.004099 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005039 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004631 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004219 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003873 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003574 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004446 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004283 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003441 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009661 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.003476 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004008 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005091 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006325 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008327 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004390 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004565 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.010888 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004740 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004006 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004211 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004363 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.005143 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003832 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004377 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005595 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003346 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006185 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004800 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005100 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003725 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004097 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004970 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005980 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004120 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003810 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005992 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003531 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.008345 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006091 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003559 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003447 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004311 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004363 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.005143 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003832 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008345 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006091 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003559 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004800 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005100 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003725 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004970 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005980 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006020 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003645 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004377 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005376 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005595 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003346 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004120 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003810 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005992 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003447 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006185 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004097 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004311 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
|
||
Printed all single excitations greater than 0.199299
|
||
|
||
|
||
Printed all double excitations greater than 0.003346
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9946035315
|
||
Total MP2 energy: -109.4610438435
|
||
Total CC2 energy: -109.4674128493
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5890754 | 16.02956 | 129287.109 | 94.61 |
|
||
| ^1Ag | 2 | 0.6837400 | 18.60551 | 150063.586 | 96.02 |
|
||
| ^1Ag | 3 | 0.7054424 | 19.19607 | 154826.719 | 97.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5499476 | 14.96484 | 120699.545 | 98.43 |
|
||
| ^3Ag | 2 | 0.6631732 | 18.04586 | 145549.688 | 98.69 |
|
||
| ^3Ag | 3 | 0.6849424 | 18.63823 | 150327.484 | 98.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5245094 | 14.27263 | 115116.502 | 93.27 |
|
||
| ^1B3u | 2 | 0.6328935 | 17.22191 | 138904.071 | 95.17 |
|
||
| ^1B3u | 3 | 0.6487436 | 17.65321 | 142382.770 | 96.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4310094 | 11.72836 | 94595.637 | 98.56 |
|
||
| ^3B3u | 2 | 0.6150982 | 16.73767 | 134998.459 | 98.63 |
|
||
| ^3B3u | 3 | 0.6445644 | 17.53949 | 141465.542 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5245094 | 14.27263 | 115116.502 | 93.27 |
|
||
| ^1B2u | 2 | 0.6328935 | 17.22191 | 138904.071 | 95.17 |
|
||
| ^1B2u | 3 | 0.6487436 | 17.65321 | 142382.770 | 96.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4310094 | 11.72836 | 94595.637 | 98.56 |
|
||
| ^3B2u | 2 | 0.6150982 | 16.73767 | 134998.459 | 98.63 |
|
||
| ^3B2u | 3 | 0.6445644 | 17.53949 | 141465.542 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7054427 | 19.19607 | 154826.773 | 96.84 |
|
||
| ^1B1g | 2 | 0.7103710 | 19.33018 | 155908.406 | 97.01 |
|
||
| ^1B1g | 3 | 0.9723686 | 26.45949 | 213410.233 | 95.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6981611 | 18.99793 | 153228.643 | 99.10 |
|
||
| ^3B1g | 2 | 0.7109695 | 19.34646 | 156039.761 | 99.01 |
|
||
| ^3B1g | 3 | 0.9653742 | 26.26917 | 211875.144 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4292474 | 11.68042 | 94208.912 | 97.74 |
|
||
| ^1B1u | 2 | 0.5846440 | 15.90897 | 128314.531 | 96.36 |
|
||
| ^1B1u | 3 | 0.6078281 | 16.53984 | 133402.838 | 94.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3329656 | 9.06045 | 73077.496 | 99.50 |
|
||
| ^3B1u | 2 | 0.3733967 | 10.16064 | 81951.103 | 99.47 |
|
||
| ^3B1u | 3 | 0.5790790 | 15.75754 | 127093.150 | 98.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3702954 | 10.07625 | 81270.454 | 95.38 |
|
||
| ^1B2g | 2 | 0.6876991 | 18.71325 | 150932.514 | 96.47 |
|
||
| ^1B2g | 3 | 0.7424787 | 20.20387 | 162955.238 | 93.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3228795 | 8.78600 | 70863.857 | 98.85 |
|
||
| ^3B2g | 2 | 0.6775722 | 18.43768 | 148709.902 | 98.85 |
|
||
| ^3B2g | 3 | 0.7366327 | 20.04480 | 161672.188 | 98.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3702954 | 10.07625 | 81270.454 | 95.38 |
|
||
| ^1B3g | 2 | 0.6876991 | 18.71325 | 150932.514 | 96.47 |
|
||
| ^1B3g | 3 | 0.7424787 | 20.20387 | 162955.238 | 93.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3228795 | 8.78600 | 70863.857 | 98.85 |
|
||
| ^3B3g | 2 | 0.6775722 | 18.43768 | 148709.902 | 98.85 |
|
||
| ^3B3g | 3 | 0.7366327 | 20.04480 | 161672.188 | 98.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4101168 | 11.15985 | 90010.241 | 98.08 |
|
||
| ^1Au | 2 | 0.4292474 | 11.68041 | 94208.906 | 97.74 |
|
||
| ^1Au | 3 | 0.8633646 | 23.49335 | 189486.627 | 96.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3733963 | 10.16063 | 81951.005 | 99.47 |
|
||
| ^3Au | 2 | 0.4094020 | 11.14040 | 89853.362 | 99.30 |
|
||
| ^3Au | 3 | 0.8546543 | 23.25633 | 187574.930 | 98.81 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8783374318
|
||
2 ^1Ag -108.7836728347
|
||
3 ^1Ag -108.7619704054
|
||
1 ^3Ag -108.9174652542
|
||
2 ^3Ag -108.8042396690
|
||
3 ^3Ag -108.7824704291
|
||
1 ^1B3u -108.9429034663
|
||
2 ^1B3u -108.8345193286
|
||
3 ^1B3u -108.8186692106
|
||
1 ^3B3u -109.0364034087
|
||
2 ^3B3u -108.8523146080
|
||
3 ^3B3u -108.8228484073
|
||
1 ^1B2u -108.9429034663
|
||
2 ^1B2u -108.8345193286
|
||
3 ^1B2u -108.8186692106
|
||
1 ^3B2u -109.0364034087
|
||
2 ^3B2u -108.8523146080
|
||
3 ^3B2u -108.8228484073
|
||
1 ^1B1g -108.7619701579
|
||
2 ^1B1g -108.7570418780
|
||
3 ^1B1g -108.4950442742
|
||
1 ^3B1g -108.7692517757
|
||
2 ^3B1g -108.7564433780
|
||
3 ^3B1g -108.5020386515
|
||
1 ^1B1u -109.0381654583
|
||
2 ^1B1u -108.8827688233
|
||
3 ^1B1u -108.8595847879
|
||
1 ^3B1u -109.1344472741
|
||
2 ^3B1u -109.0940161477
|
||
3 ^3B1u -108.8883338445
|
||
1 ^1B2g -109.0971174113
|
||
2 ^1B2g -108.7797137093
|
||
3 ^1B2g -108.7249341470
|
||
1 ^3B2g -109.1445333583
|
||
2 ^3B2g -108.7898406725
|
||
3 ^3B2g -108.7307801509
|
||
1 ^1B3g -109.0971174113
|
||
2 ^1B3g -108.7797137093
|
||
3 ^1B3g -108.7249341470
|
||
1 ^3B3g -109.1445333583
|
||
2 ^3B3g -108.7898406725
|
||
3 ^3B3g -108.7307801509
|
||
1 ^1Au -109.0572960136
|
||
2 ^1Au -109.0381654880
|
||
3 ^1Au -108.6040482441
|
||
1 ^3Au -109.0940165907
|
||
2 ^3Au -109.0580108032
|
||
3 ^3Au -108.6127585770
|
||
|
||
|
||
Total SCF energy: -108.9946035315
|
||
Total RSTAR energy: -109.4674128493
|
||
Total CCSD energy: -109.4604010503
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5961093 | 16.22096 | 130830.878 | 94.06 |
|
||
| ^1Ag | 2 | 0.6807379 | 18.52382 | 149404.697 | 94.25 |
|
||
| ^1Ag | 3 | 0.6928600 | 18.85368 | 152065.200 | 95.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5542048 | 15.08068 | 121633.882 | 98.52 |
|
||
| ^3Ag | 2 | 0.6632330 | 18.04749 | 145562.827 | 98.49 |
|
||
| ^3Ag | 3 | 0.6764561 | 18.40731 | 148464.945 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5141473 | 13.99066 | 112842.295 | 88.29 |
|
||
| ^1B3u | 2 | 0.6352851 | 17.28699 | 139428.970 | 95.60 |
|
||
| ^1B3u | 3 | 0.6429361 | 17.49518 | 141108.154 | 94.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4262007 | 11.59751 | 93540.236 | 98.21 |
|
||
| ^3B3u | 2 | 0.6137730 | 16.70161 | 134707.598 | 98.79 |
|
||
| ^3B3u | 3 | 0.6393687 | 17.39811 | 140325.200 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5141473 | 13.99066 | 112842.295 | 88.29 |
|
||
| ^1B2u | 2 | 0.6352851 | 17.28699 | 139428.970 | 95.60 |
|
||
| ^1B2u | 3 | 0.6429361 | 17.49518 | 141108.154 | 94.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4262007 | 11.59751 | 93540.236 | 98.21 |
|
||
| ^3B2u | 2 | 0.6137730 | 16.70161 | 134707.598 | 98.79 |
|
||
| ^3B2u | 3 | 0.6393687 | 17.39811 | 140325.200 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6928600 | 18.85368 | 152065.198 | 95.19 |
|
||
| ^1B1g | 2 | 0.6984892 | 19.00686 | 153300.662 | 95.74 |
|
||
| ^1B1g | 3 | 0.8581123 | 23.35042 | 188333.885 | 5.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6866692 | 18.68522 | 150706.463 | 98.79 |
|
||
| ^3B1g | 2 | 0.6984653 | 19.00621 | 153295.409 | 98.60 |
|
||
| ^3B1g | 3 | 0.8411153 | 22.88791 | 184603.472 | 1.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4151232 | 11.29608 | 91109.003 | 96.51 |
|
||
| ^1B1u | 2 | 0.5835136 | 15.87821 | 128066.430 | 95.60 |
|
||
| ^1B1u | 3 | 0.6180713 | 16.81857 | 135650.960 | 94.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3159545 | 8.59756 | 69343.994 | 99.42 |
|
||
| ^3B1u | 2 | 0.3603732 | 9.80625 | 79092.765 | 99.37 |
|
||
| ^3B1u | 3 | 0.5838641 | 15.88775 | 128143.358 | 98.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3693883 | 10.05157 | 81071.363 | 94.30 |
|
||
| ^1B2g | 2 | 0.6803176 | 18.51238 | 149312.461 | 95.70 |
|
||
| ^1B2g | 3 | 0.7453652 | 20.28242 | 163588.741 | 92.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3198394 | 8.70327 | 70196.633 | 98.76 |
|
||
| ^3B2g | 2 | 0.6707483 | 18.25199 | 147212.225 | 98.74 |
|
||
| ^3B2g | 3 | 0.7337372 | 19.96601 | 161036.710 | 97.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3693883 | 10.05157 | 81071.363 | 94.30 |
|
||
| ^1B3g | 2 | 0.6803176 | 18.51238 | 149312.461 | 95.70 |
|
||
| ^1B3g | 3 | 0.7453652 | 20.28242 | 163588.741 | 92.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3198394 | 8.70327 | 70196.633 | 98.76 |
|
||
| ^3B3g | 2 | 0.6707483 | 18.25199 | 147212.225 | 98.74 |
|
||
| ^3B3g | 3 | 0.7337372 | 19.96601 | 161036.710 | 97.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3994533 | 10.86968 | 87669.863 | 97.50 |
|
||
| ^1Au | 2 | 0.4151235 | 11.29608 | 91109.067 | 96.51 |
|
||
| ^1Au | 3 | 0.8518860 | 23.18100 | 186967.375 | 94.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3603731 | 9.80625 | 79092.759 | 99.37 |
|
||
| ^3Au | 2 | 0.3939374 | 10.71958 | 86459.259 | 99.00 |
|
||
| ^3Au | 3 | 0.8432707 | 22.94656 | 185076.519 | 98.30 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8642917026
|
||
2 ^1Ag -108.7796631573
|
||
3 ^1Ag -108.7675410129
|
||
1 ^3Ag -108.9061962990
|
||
2 ^3Ag -108.7971680031
|
||
3 ^3Ag -108.7839449806
|
||
1 ^1B3u -108.9462537196
|
||
2 ^1B3u -108.8251159121
|
||
3 ^1B3u -108.8174649856
|
||
1 ^3B3u -109.0342003723
|
||
2 ^3B3u -108.8466280668
|
||
3 ^3B3u -108.8210323893
|
||
1 ^1B2u -108.9462537196
|
||
2 ^1B2u -108.8251159121
|
||
3 ^1B2u -108.8174649856
|
||
1 ^3B2u -109.0342003723
|
||
2 ^3B2u -108.8466280668
|
||
3 ^3B2u -108.8210323893
|
||
1 ^1B1g -108.7675410236
|
||
2 ^1B1g -108.7619118316
|
||
3 ^1B1g -108.6022887248
|
||
1 ^3B1g -108.7737318725
|
||
2 ^3B1g -108.7619357664
|
||
3 ^3B1g -108.6192857352
|
||
1 ^1B1u -109.0452778824
|
||
2 ^1B1u -108.8768874544
|
||
3 ^1B1u -108.8423297955
|
||
1 ^3B1u -109.1444465652
|
||
2 ^3B1u -109.1000278958
|
||
3 ^3B1u -108.8765369436
|
||
1 ^1B2g -109.0910127390
|
||
2 ^1B2g -108.7800834125
|
||
3 ^1B2g -108.7150358948
|
||
1 ^3B2g -109.1405616550
|
||
2 ^3B2g -108.7896527924
|
||
3 ^3B2g -108.7266638057
|
||
1 ^1B3g -109.0910127390
|
||
2 ^1B3g -108.7800834125
|
||
3 ^1B3g -108.7150358948
|
||
1 ^3B3g -109.1405616550
|
||
2 ^3B3g -108.7896527924
|
||
3 ^3B3g -108.7266638057
|
||
1 ^1Au -109.0609477571
|
||
2 ^1Au -109.0452775907
|
||
3 ^1Au -108.6085150019
|
||
1 ^3Au -109.1000279212
|
||
2 ^3Au -109.0664636782
|
||
3 ^3Au -108.6171303749
|
||
|
||
|
||
Total SCF energy: -108.9946035315
|
||
Total RSTAR energy: -109.4604010503
|
||
Total CC3 energy: -109.4811584979
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5902316 | 16.06102 | 129540.856 | 92.03 |
|
||
| ^1Ag | 2 | 0.6733199 | 18.32197 | 147776.639 | 91.15 |
|
||
| ^1Ag | 3 | 0.6826921 | 18.57700 | 149833.592 | 94.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5492812 | 14.94670 | 120553.290 | 98.09 |
|
||
| ^3Ag | 2 | 0.6583352 | 17.91421 | 144487.870 | 98.05 |
|
||
| ^3Ag | 3 | 0.6680616 | 18.17888 | 146622.573 | 98.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5060053 | 13.76911 | 111055.331 | 81.83 |
|
||
| ^1B3u | 2 | 0.6266122 | 17.05099 | 137525.486 | 94.95 |
|
||
| ^1B3u | 3 | 0.6354788 | 17.29226 | 139471.474 | 92.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4244369 | 11.54952 | 93153.130 | 97.50 |
|
||
| ^3B3u | 2 | 0.6063661 | 16.50006 | 133081.971 | 98.48 |
|
||
| ^3B3u | 3 | 0.6318282 | 17.19292 | 138670.255 | 96.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5060053 | 13.76911 | 111055.331 | 81.83 |
|
||
| ^1B2u | 2 | 0.6266122 | 17.05099 | 137525.486 | 94.95 |
|
||
| ^1B2u | 3 | 0.6354788 | 17.29226 | 139471.474 | 92.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4244369 | 11.54952 | 93153.130 | 97.50 |
|
||
| ^3B2u | 2 | 0.6063661 | 16.50006 | 133081.971 | 98.48 |
|
||
| ^3B2u | 3 | 0.6318282 | 17.19292 | 138670.255 | 96.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6826924 | 18.57700 | 149833.656 | 93.48 |
|
||
| ^1B1g | 2 | 0.6880414 | 18.72256 | 151007.628 | 94.14 |
|
||
| ^1B1g | 3 | 0.7398946 | 20.13356 | 162388.102 | 1.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6768481 | 18.41797 | 148550.987 | 98.15 |
|
||
| ^3B1g | 2 | 0.6881617 | 18.72583 | 151034.037 | 97.97 |
|
||
| ^3B1g | 3 | 0.7150426 | 19.45730 | 156933.711 | 0.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4103746 | 11.16686 | 90066.822 | 95.96 |
|
||
| ^1B1u | 2 | 0.5680901 | 15.45852 | 124681.361 | 94.99 |
|
||
| ^1B1u | 3 | 0.6085603 | 16.55977 | 133563.547 | 92.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3167570 | 8.61940 | 69520.116 | 99.34 |
|
||
| ^3B1u | 2 | 0.3593662 | 9.77885 | 78871.759 | 99.30 |
|
||
| ^3B1u | 3 | 0.5782973 | 15.73627 | 126921.581 | 98.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3669226 | 9.98447 | 80530.192 | 92.74 |
|
||
| ^1B2g | 2 | 0.6690856 | 18.20674 | 146847.306 | 94.40 |
|
||
| ^1B2g | 3 | 0.7407478 | 20.15677 | 162575.347 | 88.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3179082 | 8.65072 | 69772.784 | 98.46 |
|
||
| ^3B2g | 2 | 0.6605180 | 17.97361 | 144966.940 | 98.32 |
|
||
| ^3B2g | 3 | 0.7283572 | 19.81961 | 159855.931 | 96.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3669226 | 9.98447 | 80530.192 | 92.74 |
|
||
| ^1B3g | 2 | 0.6690856 | 18.20674 | 146847.306 | 94.40 |
|
||
| ^1B3g | 3 | 0.7407478 | 20.15677 | 162575.347 | 88.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3179082 | 8.65072 | 69772.784 | 98.46 |
|
||
| ^3B3g | 2 | 0.6605180 | 17.97361 | 144966.940 | 98.32 |
|
||
| ^3B3g | 3 | 0.7283572 | 19.81961 | 159855.931 | 96.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3961119 | 10.77875 | 86936.523 | 97.31 |
|
||
| ^1Au | 2 | 0.4103754 | 11.16688 | 90066.986 | 95.96 |
|
||
| ^1Au | 3 | 0.8396825 | 22.84892 | 184289.009 | 91.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3593558 | 9.77857 | 78869.487 | 99.30 |
|
||
| ^3Au | 2 | 0.3892270 | 10.59141 | 85425.453 | 98.81 |
|
||
| ^3Au | 3 | 0.7914484 | 21.53641 | 173702.838 | 4.69 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8909269233
|
||
2 ^1Ag -108.8078385830
|
||
3 ^1Ag -108.7984664124
|
||
1 ^3Ag -108.9318772893
|
||
2 ^3Ag -108.8228233167
|
||
3 ^3Ag -108.8130968943
|
||
1 ^1B3u -108.9751531752
|
||
2 ^1B3u -108.8545462711
|
||
3 ^1B3u -108.8456796966
|
||
1 ^3B3u -109.0567216016
|
||
2 ^3B3u -108.8747924144
|
||
3 ^3B3u -108.8493303187
|
||
1 ^1B2u -108.9751531752
|
||
2 ^1B2u -108.8545462711
|
||
3 ^1B2u -108.8456796966
|
||
1 ^3B2u -109.0567216016
|
||
2 ^3B2u -108.8747924144
|
||
3 ^3B2u -108.8493303187
|
||
1 ^1B1g -108.7984661215
|
||
2 ^1B1g -108.7931171109
|
||
3 ^1B1g -108.7412638565
|
||
1 ^3B1g -108.8043103938
|
||
2 ^3B1g -108.7929967854
|
||
3 ^3B1g -108.7661158910
|
||
1 ^1B1u -109.0707838560
|
||
2 ^1B1u -108.9130684141
|
||
3 ^1B1u -108.8725981931
|
||
1 ^3B1u -109.1644015416
|
||
2 ^3B1u -109.1217923208
|
||
3 ^3B1u -108.9028612208
|
||
1 ^1B2g -109.1142359400
|
||
2 ^1B2g -108.8120729355
|
||
3 ^1B2g -108.7404107067
|
||
1 ^3B2g -109.1632503003
|
||
2 ^3B2g -108.8206405132
|
||
3 ^3B2g -108.7528012765
|
||
1 ^1B3g -109.1142359400
|
||
2 ^1B3g -108.8120729355
|
||
3 ^1B3g -108.7404107067
|
||
1 ^3B3g -109.1632503003
|
||
2 ^3B3g -108.8206405132
|
||
3 ^3B3g -108.7528012765
|
||
1 ^1Au -109.0850465509
|
||
2 ^1Au -109.0707831110
|
||
3 ^1Au -108.6414759805
|
||
1 ^3Au -109.1218026686
|
||
2 ^3Au -109.0919314925
|
||
3 ^3Au -108.6897101271
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 86445.407 25558.499
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 14:51:26 2020
|
||
Host name : nazare116
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 24 hours 0 minutes 50 seconds
|
||
Total wall time used in DALTON: 7 hours 6 minutes 0 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 14:51:26 2020
|
||
Host name : nazare116
|