17640 lines
802 KiB
Plaintext
17640 lines
802 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 11:46:20 2019
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Host name : nazare090.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.100
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.05000000 Isotope 1
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|
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 1.111272 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.111272
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 11.730809 0.000000 1.000000 0.000000
|
||
IC 11.730809 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 43081.34 MHz ( 1.437039 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 38.571428571429 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F pz 13 - 14
|
||
6 F pz 19 - 20
|
||
7 F pz 25 - 26
|
||
8 F dxx 27 + 28
|
||
9 F dyy 33 + 34
|
||
10 F dzz 37 + 38
|
||
11 F dxx 39 + 40
|
||
12 F dyy 45 + 46
|
||
13 F dzz 49 + 50
|
||
14 F fxxz 55 - 56
|
||
15 F fyyz 65 - 66
|
||
16 F fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 F px 9 + 10
|
||
18 F px 15 + 16
|
||
19 F px 21 + 22
|
||
20 F dxz 31 - 32
|
||
21 F dxz 43 - 44
|
||
22 F fxxx 51 + 52
|
||
23 F fxyy 57 + 58
|
||
24 F fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 F py 11 + 12
|
||
26 F py 17 + 18
|
||
27 F py 23 + 24
|
||
28 F dyz 35 - 36
|
||
29 F dyz 47 - 48
|
||
30 F fxxy 53 + 54
|
||
31 F fyyy 63 + 64
|
||
32 F fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 F dxy 29 + 30
|
||
34 F dxy 41 + 42
|
||
35 F fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 F s 1 - 2
|
||
37 F s 3 - 4
|
||
38 F s 5 - 6
|
||
39 F s 7 - 8
|
||
40 F pz 13 + 14
|
||
41 F pz 19 + 20
|
||
42 F pz 25 + 26
|
||
43 F dxx 27 - 28
|
||
44 F dyy 33 - 34
|
||
45 F dzz 37 - 38
|
||
46 F dxx 39 - 40
|
||
47 F dyy 45 - 46
|
||
48 F dzz 49 - 50
|
||
49 F fxxz 55 + 56
|
||
50 F fyyz 65 + 66
|
||
51 F fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 F px 9 - 10
|
||
53 F px 15 - 16
|
||
54 F px 21 - 22
|
||
55 F dxz 31 + 32
|
||
56 F dxz 43 + 44
|
||
57 F fxxx 51 - 52
|
||
58 F fxyy 57 - 58
|
||
59 F fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 F py 11 - 12
|
||
61 F py 17 - 18
|
||
62 F py 23 - 24
|
||
63 F dyz 35 + 36
|
||
64 F dyz 47 + 48
|
||
65 F fxxy 53 - 54
|
||
66 F fyyy 63 - 64
|
||
67 F fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 F dxy 29 - 30
|
||
69 F dxy 41 - 42
|
||
70 F fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.38 seconds
|
||
Total CPU time used in HERMIT: 0.41 seconds
|
||
Total wall time used in HERMIT: 0.10 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.394480 -1.977495 -0.759745
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.851305
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.851305
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.395641 -1.375592 -0.467446
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.608695
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.608695
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:46:20 2019
|
||
Host name : nazare090.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -198.383421998 3.11D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.995590
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.663201930 7.05D-01 -2.80D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.991764
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.679497999 1.65D-01 -1.63D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.996733
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.680878352 4.72D-02 -1.38D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.994988
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.680978879 6.40D-03 -1.01D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.995409
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.680980878 7.79D-04 -2.00D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.995360
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.680980915 8.20D-05 -3.62D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.995364
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.680980915 7.65D-06 -4.64D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.995363
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.680980915 6.57D-07 -3.87D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.680980915112 6.57D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.39478512 -2.01131922 -0.87612541 0.68613268 0.87951824
|
||
1.95912435 2.82910249 3.29033400 4.21242980 6.74024544
|
||
6.79012119 8.70421489 9.13492700 10.64508503 13.69592087
|
||
22.28702616
|
||
|
||
2 B3u -0.91305233 0.80650033 1.97842512 3.76693637 6.62852620
|
||
7.20032107 8.80657147 9.04559497
|
||
|
||
3 B2u -0.91305233 0.80650033 1.97842512 3.76693637 6.62852620
|
||
7.20032107 8.80657147 9.04559497
|
||
|
||
4 B1g 1.95912435 6.74024544 8.70421489
|
||
|
||
5 B1u -26.39416415 -1.39143742 0.42070734 0.84052078 1.33068243
|
||
2.45684021 3.09710565 3.55396128 6.50133526 7.97032024
|
||
8.49936986 8.96535272 10.39105200 13.50046484 15.59233440
|
||
22.25352115
|
||
|
||
6 B2g -0.57682703 0.95363460 3.14572045 4.22970033 7.42787761
|
||
8.81801105 9.10464950 10.06111361
|
||
|
||
7 B3g -0.57682703 0.95363460 3.14572045 4.22970033 7.42787761
|
||
8.81801105 9.10464950 10.06111361
|
||
|
||
8 Au 2.45684021 7.97032024 8.96535272
|
||
|
||
E(LUMO) : 0.42070734 au (symmetry 5)
|
||
- E(HOMO) : -0.57682703 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 0.99753438 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.166 0.034
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.680980915112
|
||
@ Nuclear repulsion: 38.571428571429
|
||
@ Electronic energy: -237.252409486541
|
||
|
||
@ Final gradient norm: 0.000000656994
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:46:20 2019
|
||
Host name : nazare090.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7037 -0.0038 0.0014 0.0333 0.0313 -0.0000 0.1443
|
||
2 F :s -0.0112 0.6360 0.2284 -0.2060 0.0948 -0.0000 0.6364
|
||
3 F :s 0.0040 -0.0024 -0.0110 -0.5208 0.0631 0.0000 -0.4804
|
||
4 F :s 0.0011 -0.0830 0.1604 2.0221 -0.0187 0.0000 0.8197
|
||
5 F :pz -0.0035 -0.2037 0.6501 -0.1184 -0.0485 0.0000 -0.2907
|
||
6 F :pz 0.0019 0.0086 0.0020 -0.0951 -0.8904 -0.0000 1.0498
|
||
7 F :pz 0.0011 0.0497 -0.0555 0.1038 1.1120 0.0000 -0.5403
|
||
8 F :dxx 0.0008 -0.0021 0.0021 -0.0505 -0.0029 0.0041 -0.0606
|
||
9 F :dyy 0.0008 -0.0021 0.0021 -0.0505 -0.0029 -0.0041 -0.0606
|
||
10 F :dzz 0.0009 0.0056 -0.0078 -0.0525 0.0104 -0.0000 -0.0345
|
||
11 F :dxx 0.0016 -0.0029 -0.0033 -0.3690 0.0459 -0.3303 -0.5968
|
||
12 F :dyy 0.0016 -0.0029 -0.0033 -0.3690 0.0459 0.3303 -0.5968
|
||
13 F :dzz 0.0014 0.0135 -0.0271 -0.3795 0.0647 -0.0000 0.0669
|
||
14 F :fxxz 0.0001 0.0005 -0.0018 0.0049 0.0606 0.0095 -0.0715
|
||
15 F :fyyz 0.0001 0.0005 -0.0018 0.0049 0.0606 -0.0095 -0.0715
|
||
16 F :fzzz 0.0000 -0.0035 0.0029 0.0076 0.0588 0.0000 -0.0655
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.6702 0.0856 -0.0000 0.1675 -0.0000 -0.1718
|
||
2 F :s -3.0416 0.4338 -0.0000 0.3368 -0.0000 -0.5357
|
||
3 F :s 0.8697 -0.0451 0.0000 -0.1651 0.0000 0.2055
|
||
4 F :s -0.3888 -0.1981 0.0000 -0.2442 -0.0000 0.1187
|
||
5 F :pz -0.4054 -2.5267 -0.0000 0.4829 -0.0000 -0.3510
|
||
6 F :pz 0.8991 3.8357 0.0000 0.4563 0.0000 3.4401
|
||
7 F :pz -0.0914 0.2258 0.0000 -0.2105 -0.0000 -0.4344
|
||
8 F :dxx 0.1281 -0.0058 -0.0084 -0.1160 -0.4068 0.1639
|
||
9 F :dyy 0.1281 -0.0058 0.0084 -0.1160 0.4068 0.1639
|
||
10 F :dzz 0.1302 0.0065 -0.0000 0.1661 -0.0000 -0.1673
|
||
11 F :dxx 0.6358 -0.0247 -0.0349 0.0929 0.1861 -0.0262
|
||
12 F :dyy 0.6358 -0.0247 0.0349 0.0929 -0.1861 -0.0262
|
||
13 F :dzz 0.8078 -0.1226 -0.0000 -0.1180 0.0000 0.1293
|
||
14 F :fxxz -0.0711 -0.2428 -0.3367 0.0431 0.0177 -0.5996
|
||
15 F :fyyz -0.0711 -0.2428 0.3367 0.0431 -0.0177 -0.5996
|
||
16 F :fzzz -0.0482 -0.3090 0.0000 -0.2616 0.0000 -0.4786
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6664 -0.2020 0.2406 -2.4363 0.0688 -0.0000 0.0447
|
||
2 F :px 0.0085 -0.8896 -0.0344 3.9813 -0.6161 0.0000 3.1089
|
||
3 F :px -0.0422 0.8586 -0.0772 0.2491 0.0920 -0.0000 -0.3948
|
||
4 F :dxz -0.0076 0.0023 0.0113 0.0055 -0.1558 0.0000 -0.1881
|
||
5 F :dxz -0.0250 0.0399 0.5955 0.1163 0.1468 -0.0000 0.1237
|
||
6 F :fxxx -0.0012 0.0627 0.0026 -0.2887 -0.0189 -0.1433 -0.5363
|
||
7 F :fxyy -0.0012 0.0627 0.0026 -0.2887 -0.0189 0.4299 -0.5363
|
||
8 F :fxzz 0.0042 0.0618 0.0054 -0.2928 0.4779 -0.0000 -0.4870
|
||
|
||
Orbital 8
|
||
1 F :px 0.0658
|
||
2 F :px 0.5276
|
||
3 F :px -0.0931
|
||
4 F :dxz 0.7941
|
||
5 F :dxz -0.3522
|
||
6 F :fxxx -0.1318
|
||
7 F :fxyy -0.1318
|
||
8 F :fxzz -0.0179
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6664 -0.2020 0.2406 -2.4363 0.0688 0.0000 0.0447
|
||
2 F :py 0.0085 -0.8896 -0.0344 3.9813 -0.6161 -0.0000 3.1089
|
||
3 F :py -0.0422 0.8586 -0.0772 0.2491 0.0920 -0.0000 -0.3948
|
||
4 F :dyz -0.0076 0.0023 0.0113 0.0055 -0.1558 0.0000 -0.1881
|
||
5 F :dyz -0.0250 0.0399 0.5955 0.1163 0.1468 -0.0000 0.1237
|
||
6 F :fxxy -0.0012 0.0627 0.0026 -0.2887 -0.0189 0.4299 -0.5363
|
||
7 F :fyyy -0.0012 0.0627 0.0026 -0.2887 -0.0189 -0.1433 -0.5363
|
||
8 F :fyzz 0.0042 0.0618 0.0054 -0.2928 0.4779 -0.0000 -0.4870
|
||
|
||
Orbital 8
|
||
1 F :py 0.0658
|
||
2 F :py 0.5276
|
||
3 F :py -0.0931
|
||
4 F :dyz 0.7941
|
||
5 F :dyz -0.3522
|
||
6 F :fxxy -0.1318
|
||
7 F :fyyy -0.1318
|
||
8 F :fyzz -0.0179
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0082 0.0169 0.8135
|
||
2 F :dxy 0.6607 0.0697 -0.3722
|
||
3 F :fxyz -0.0191 0.6733 -0.0355
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7030 0.0030 0.0106 0.0488 -0.1508 -0.0000 -0.2021
|
||
2 F :s -0.0137 0.7142 -0.3310 0.1586 -0.7933 -0.0000 -0.8288
|
||
3 F :s 0.0049 0.0019 -0.0025 -0.1931 -0.8161 0.0000 0.1865
|
||
4 F :s -0.0014 0.0573 -1.3426 -0.2115 8.0308 -0.0000 2.6388
|
||
5 F :pz -0.0043 0.1832 0.5757 -0.6304 0.1695 -0.0000 -0.9117
|
||
6 F :pz 0.0056 -0.0233 -0.0631 -0.3095 0.1648 0.0000 0.2958
|
||
7 F :pz 0.0028 -0.0386 1.1401 1.3160 -2.9971 0.0000 -1.2850
|
||
8 F :dxx 0.0010 0.0015 -0.0065 -0.0238 -0.0552 0.0011 0.0383
|
||
9 F :dyy 0.0010 0.0015 -0.0065 -0.0238 -0.0552 -0.0011 0.0383
|
||
10 F :dzz 0.0009 -0.0021 0.0080 -0.0133 -0.0748 0.0000 0.0027
|
||
11 F :dxx 0.0020 0.0038 0.0100 -0.0926 -0.6499 -0.3839 -0.1201
|
||
12 F :dyy 0.0020 0.0038 0.0100 -0.0926 -0.6499 0.3839 -0.1201
|
||
13 F :dzz 0.0006 -0.0023 -0.0250 -0.2739 -0.5943 -0.0000 0.9513
|
||
14 F :fxxz -0.0003 0.0005 0.0070 0.0181 -0.0038 -0.0045 -0.0367
|
||
15 F :fyyz -0.0003 0.0005 0.0070 0.0181 -0.0038 0.0045 -0.0367
|
||
16 F :fzzz -0.0000 0.0012 0.0118 0.0324 -0.0132 -0.0000 -0.0881
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.4864 0.0860 -0.0000 -0.0167 -0.0000
|
||
2 F :s 2.3625 0.4268 -0.0000 0.0926 -0.0000
|
||
3 F :s -1.2308 -0.3735 -0.0000 -0.0679 0.0000
|
||
4 F :s 4.8804 -0.1559 0.0000 1.9459 -0.0000
|
||
5 F :pz 0.0701 -2.4688 0.0000 0.4448 -0.0000
|
||
6 F :pz 0.0105 5.2796 -0.0000 0.7043 0.0000
|
||
7 F :pz -1.5637 0.8507 -0.0000 -1.2013 0.0000
|
||
8 F :dxx -0.1436 -0.0220 0.1064 0.1743 0.4008
|
||
9 F :dyy -0.1436 -0.0220 -0.1064 0.1743 -0.4008
|
||
10 F :dzz -0.1314 -0.0618 -0.0000 -0.3964 0.0000
|
||
11 F :dxx -1.1465 -0.1672 -0.0129 -0.2915 -0.2400
|
||
12 F :dyy -1.1465 -0.1672 0.0129 -0.2915 0.2400
|
||
13 F :dzz -0.8437 -1.0997 -0.0000 0.4488 -0.0000
|
||
14 F :fxxz 0.0010 -0.1338 -0.3596 -0.1818 0.1146
|
||
15 F :fyyz 0.0010 -0.1338 0.3596 -0.1818 -0.1146
|
||
16 F :fzzz 0.0145 -0.3509 0.0000 -0.3337 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7627 -0.1960 -0.5702 -2.5061 -0.0000 -0.1873 -0.0795
|
||
2 F :px -0.0001 -0.8876 0.8041 4.3073 0.0000 0.5054 3.5244
|
||
3 F :px 0.0539 1.4451 -0.4524 0.1066 -0.0000 -0.1467 -0.5923
|
||
4 F :dxz 0.0010 0.0120 -0.0062 0.0048 0.0000 -0.7300 -0.0491
|
||
5 F :dxz 0.0022 -0.0193 1.0181 -0.3808 -0.0000 0.3621 0.0335
|
||
6 F :fxxx 0.0005 0.0605 -0.0616 -0.2912 -0.1454 -0.1071 -0.5377
|
||
7 F :fxyy 0.0005 0.0605 -0.0616 -0.2912 0.4362 -0.1071 -0.5377
|
||
8 F :fxzz 0.0011 0.0609 -0.0542 -0.3264 -0.0000 0.1766 -0.6586
|
||
|
||
Orbital 8
|
||
1 F :px 0.6397
|
||
2 F :px -2.1303
|
||
3 F :px -0.1709
|
||
4 F :dxz -0.4510
|
||
5 F :dxz 0.9164
|
||
6 F :fxxx 0.3430
|
||
7 F :fxyy 0.3430
|
||
8 F :fxzz -0.3234
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7627 -0.1960 -0.5702 -2.5061 0.0000 -0.1873 -0.0795
|
||
2 F :py -0.0001 -0.8876 0.8041 4.3073 -0.0000 0.5054 3.5244
|
||
3 F :py 0.0539 1.4451 -0.4524 0.1066 -0.0000 -0.1467 -0.5923
|
||
4 F :dyz 0.0010 0.0120 -0.0062 0.0048 -0.0000 -0.7300 -0.0491
|
||
5 F :dyz 0.0022 -0.0193 1.0181 -0.3808 0.0000 0.3621 0.0335
|
||
6 F :fxxy 0.0005 0.0605 -0.0616 -0.2912 0.4362 -0.1071 -0.5377
|
||
7 F :fyyy 0.0005 0.0605 -0.0616 -0.2912 -0.1454 -0.1071 -0.5377
|
||
8 F :fyzz 0.0011 0.0609 -0.0542 -0.3264 0.0000 0.1766 -0.6586
|
||
|
||
Orbital 8
|
||
1 F :py 0.6397
|
||
2 F :py -2.1303
|
||
3 F :py -0.1709
|
||
4 F :dyz -0.4510
|
||
5 F :dyz 0.9164
|
||
6 F :fxxy 0.3430
|
||
7 F :fyyy 0.3430
|
||
8 F :fyzz -0.3234
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0022 -0.2129 -0.8016
|
||
2 F :dxy 0.7679 0.0258 0.4801
|
||
3 F :fxyz 0.0090 0.7193 -0.2292
|
||
|
||
Total CPU time used in SIRIUS : 0.21 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:46:20 2019
|
||
Host name : nazare090.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3948
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3942
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.1737992840488687
|
||
Iter. 1: Coupled cluster CC2 energy : -199.1737719010288004
|
||
Iter. 2: Coupled cluster CC2 energy : -199.1769182231345496
|
||
Iter. 3: Coupled cluster CC2 energy : -199.1771757960430023
|
||
Iter. 4: Coupled cluster CC2 energy : -199.1771367756031452
|
||
Iter. 5: Coupled cluster CC2 energy : -199.1771378270502737
|
||
Iter. 6: Coupled cluster CC2 energy : -199.1771403668347489
|
||
Iter. 7: Coupled cluster CC2 energy : -199.1771402173434069
|
||
Iter. 8: Coupled cluster CC2 energy : -199.1771402122653001
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.177140212265
|
||
Final 2-norm of the CC vector function: 1.49613681D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6809809151
|
||
|
||
Total MP2 energy: -199.1737992840
|
||
|
||
Total CC2 energy: -199.1771402123
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0717697753 29.1643391406
|
||
2 1.1272379064 30.6737037665
|
||
3 1.1529145864 31.3724017713
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.105370436953933
|
||
@@ 1 2 -198.049902305886008
|
||
@@ 1 3 -198.024225625884867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1971 %
|
||
|
||
Double Excitation Contribution : 2.8029 %
|
||
|
||
||T1||/||T2|| : 5.8887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.686197 |
|
||
| 7 7 | 1 1 | 62 | | 0.686197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.034729 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.034729 |
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.034796 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.034796 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.036247 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | 6441 | 0.034590 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.036247 |
|
||
| 7 5 3 1 | 1 2 1 2 | 36 16 | 6665 | -0.034590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.197177
|
||
|
||
Printed all double excitations greater than 0.033484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3069 %
|
||
|
||
Double Excitation Contribution : 3.6931 %
|
||
|
||
||T1||/||T2|| : 5.1066
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.601687 |
|
||
| 5 5 | 1 1 | 41 | | 0.294449 |
|
||
| 6 6 | 1 1 | 55 | | -0.493450 |
|
||
| 7 7 | 1 1 | 62 | | -0.493450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.041924 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.044360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.196272
|
||
|
||
Printed all double excitations greater than 0.038435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1524 %
|
||
|
||
Double Excitation Contribution : 3.8476 %
|
||
|
||
||T1||/||T2|| : 4.9991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.687011 |
|
||
| 2 2 | 1 1 | 27 | | -0.280912 |
|
||
| 3 3 | 1 1 | 34 | | -0.280912 |
|
||
| 6 6 | 1 1 | 55 | | 0.379532 |
|
||
| 7 7 | 1 1 | 62 | | 0.379532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | -0.040437 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | -0.040437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.196115
|
||
|
||
Printed all double excitations greater than 0.039230
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9902444934 26.9459233715
|
||
2 1.0422686268 28.3615720535
|
||
3 1.1024214004 29.9984122872
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.186895718872080
|
||
@@ 1 2 -198.134871585477583
|
||
@@ 1 3 -198.074718811879251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3293 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3058 % / 0.3649 %
|
||
|
||
||T1||/||T2|| : 12.1693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.231562 |
|
||
| 2 2 | 1 1 | 27 | | 0.258620 |
|
||
| 3 3 | 1 1 | 34 | | 0.258620 |
|
||
| 5 5 | 1 1 | 41 | | 0.211028 |
|
||
| 6 6 | 1 1 | 55 | | 0.610702 |
|
||
| 7 7 | 1 1 | 62 | | 0.610702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.020942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.199328
|
||
|
||
|
||
Printed all double excitations greater than 0.016380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2897 % / 0.6231 %
|
||
|
||
||T1||/||T2|| : 10.4190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.200805 |
|
||
| 3 3 | 1 1 | 34 | | -0.200805 |
|
||
| 6 6 | 1 1 | 55 | | 0.673591 |
|
||
| 7 7 | 1 1 | 62 | | -0.673591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.027054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199085
|
||
|
||
|
||
Printed all double excitations greater than 0.019108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3177 % / 0.6808 %
|
||
|
||
||T1||/||T2|| : 9.9575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.860697 |
|
||
| 5 5 | 1 1 | 41 | | -0.417472 |
|
||
| 5 5 | 2 1 | 42 | | 0.229497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.025931 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.020796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198999
|
||
|
||
|
||
Printed all double excitations greater than 0.019985
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4325095955 11.7691847774
|
||
2 0.8901992293 24.2235532515
|
||
3 1.1011214307 29.9630383137
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.744630616772980
|
||
@@ 2 2 -198.286940982980354
|
||
@@ 2 3 -198.076018781525818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3816 %
|
||
|
||
Double Excitation Contribution : 2.6184 %
|
||
|
||
||T1||/||T2|| : 6.0985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.945419 |
|
||
| 5 6 | 2 1 | 39 | | -0.270194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.052650 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.048717 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.037360 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.032615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.197364
|
||
|
||
Printed all double excitations greater than 0.032363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1637 %
|
||
|
||
Double Excitation Contribution : 3.8363 %
|
||
|
||
||T1||/||T2|| : 5.0067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.255407 |
|
||
| 5 6 | 2 1 | 39 | | 0.937533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.048626 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.043291 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.046187 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.049082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.196126
|
||
|
||
Printed all double excitations greater than 0.039173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2132 %
|
||
|
||
Double Excitation Contribution : 4.7868 %
|
||
|
||
||T1||/||T2|| : 4.4599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.967927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.051683 |
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.044525 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.059410 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.083799 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.071249 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.049770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.195155
|
||
|
||
Printed all double excitations greater than 0.043757
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3721327000 10.1262458775
|
||
2 0.8680872446 23.6218555418
|
||
3 1.0700989832 29.1188745751
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.805007512237438
|
||
@@ 2 2 -198.309052967619152
|
||
@@ 2 3 -198.107041229043574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2468 % / 0.5935 %
|
||
|
||
||T1||/||T2|| : 10.8629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.945146 |
|
||
| 5 6 | 2 1 | 39 | | -0.299768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.024735 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.023444 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.021332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199158
|
||
|
||
|
||
Printed all double excitations greater than 0.018334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4102 % / 0.8576 %
|
||
|
||
||T1||/||T2|| : 8.8247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.282253 |
|
||
| 5 6 | 2 1 | 39 | | 0.931429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.030246 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.022836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.198728
|
||
|
||
|
||
Printed all double excitations greater than 0.022519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5983 % / 1.1024 %
|
||
|
||
||T1||/||T2|| : 7.6025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.960435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.032769 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.037246 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.028633 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.041403 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.035402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.198292
|
||
|
||
|
||
Printed all double excitations greater than 0.026082
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4325095955 11.7691847774
|
||
2 0.8901992293 24.2235532515
|
||
3 1.1011214307 29.9630383137
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.744630616772980
|
||
@@ 3 2 -198.286940982980354
|
||
@@ 3 3 -198.076018781525818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3816 %
|
||
|
||
Double Excitation Contribution : 2.6184 %
|
||
|
||
||T1||/||T2|| : 6.0985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.945419 |
|
||
| 5 7 | 2 1 | 42 | | -0.270194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.048717 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.037360 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.052650 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.032615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.197364
|
||
|
||
Printed all double excitations greater than 0.032363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1637 %
|
||
|
||
Double Excitation Contribution : 3.8363 %
|
||
|
||
||T1||/||T2|| : 5.0067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.255407 |
|
||
| 5 7 | 2 1 | 42 | | 0.937533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.043291 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.048626 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.046187 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.049082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.196126
|
||
|
||
Printed all double excitations greater than 0.039173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2132 %
|
||
|
||
Double Excitation Contribution : 4.7868 %
|
||
|
||
||T1||/||T2|| : 4.4599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.967927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.051683 |
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.044525 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.049770 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.059410 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.083799 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.071249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.195155
|
||
|
||
Printed all double excitations greater than 0.043757
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3721327000 10.1262458775
|
||
2 0.8680872446 23.6218555418
|
||
3 1.0700989832 29.1188745751
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.805007512237466
|
||
@@ 3 2 -198.309052967619152
|
||
@@ 3 3 -198.107041229043602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2468 % / 0.5935 %
|
||
|
||
||T1||/||T2|| : 10.8629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.945146 |
|
||
| 5 7 | 2 1 | 42 | | -0.299768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.023444 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.024735 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.021332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199158
|
||
|
||
|
||
Printed all double excitations greater than 0.018334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4102 % / 0.8576 %
|
||
|
||
||T1||/||T2|| : 8.8247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.282253 |
|
||
| 5 7 | 2 1 | 42 | | 0.931429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.030246 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.022836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.198728
|
||
|
||
|
||
Printed all double excitations greater than 0.022519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5983 % / 1.1024 %
|
||
|
||
||T1||/||T2|| : 7.6025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.960435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.037246 |
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.032769 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.028633 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.041403 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.035402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.198292
|
||
|
||
|
||
Printed all double excitations greater than 0.026082
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0682014162 29.0672391500
|
||
2 1.0717699938 29.1643450866
|
||
3 1.2193716557 33.1807906167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.108938796058055
|
||
@@ 4 2 -198.105370218441749
|
||
@@ 4 3 -197.957768556611171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0943 %
|
||
|
||
Double Excitation Contribution : 2.9057 %
|
||
|
||
||T1||/||T2|| : 5.7806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.682282 |
|
||
| 7 6 | 1 1 | 24 | | 0.682289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.035372 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.035372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.197073
|
||
|
||
Printed all double excitations greater than 0.034092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8558 %
|
||
|
||
Double Excitation Contribution : 3.1442 %
|
||
|
||
||T1||/||T2|| : 5.5502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.684994 |
|
||
| 7 6 | 1 1 | 24 | | 0.684989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.036340 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.036340 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.036184 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.036184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.196831
|
||
|
||
Printed all double excitations greater than 0.035464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1514 %
|
||
|
||
Double Excitation Contribution : 4.8486 %
|
||
|
||
||T1||/||T2|| : 4.4300
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.681431 |
|
||
| 3 2 | 1 1 | 7 | | 0.681387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.061603 |
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.052071 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.046225 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.061609 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.052073 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.046227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.195091
|
||
|
||
Printed all double excitations greater than 0.044039
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0422682219 28.3615610365
|
||
2 1.0692460193 29.0956642469
|
||
3 1.2079311675 32.8694790984
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.134871990347079
|
||
@@ 4 2 -198.107894192938915
|
||
@@ 4 3 -197.969209044752347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2897 % / 0.6231 %
|
||
|
||
||T1||/||T2|| : 10.4189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.200812 |
|
||
| 3 2 | 1 1 | 7 | | 0.200811 |
|
||
| 6 7 | 1 1 | 31 | | 0.673589 |
|
||
| 7 6 | 1 1 | 24 | | 0.673588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005402 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004806 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005037 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.006650 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.004767 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005402 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.006650 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004767 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005037 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.004853 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004302 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005326 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004805 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005326 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.004853 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | 0.004302 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004100 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006457 |
|
||
| 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004454 |
|
||
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.006653 |
|
||
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.006653 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | 0.004454 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006457 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007637 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004912 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011163 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012125 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004948 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.007515 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.003969 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | (-) 4522 | 0.004088 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.004221 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.004975 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.007481 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007557 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009204 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.014308 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.013491 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.012746 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.005129 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004912 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.013491 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007637 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.007515 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.003969 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | (-) 4998 | 0.004088 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.004221 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.005129 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.004976 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.007481 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.007557 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.009204 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.012746 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.014308 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011163 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012125 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004948 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.006545 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.006545 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.006175 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.009253 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007166 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.006175 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.009253 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.008130 |
|
||
| 6 5 3 1 | 4 13 1 1 | 17 13 | (-) 8809 | 0.003926 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007166 |
|
||
| 6 5 3 1 | 6 12 1 2 | 19 26 | (-) 9292 | 0.003926 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.016242 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.016249 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014570 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.015918 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012713 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007831 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004673 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.016242 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.016249 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014570 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.015918 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.010419 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006520 |
|
||
| 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.004145 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.008130 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.010419 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006521 |
|
||
| 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.004145 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012713 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007831 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004673 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.005579 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.005579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199085
|
||
|
||
|
||
Printed all double excitations greater than 0.003822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3424 % / 0.7496 %
|
||
|
||
||T1||/||T2|| : 9.5172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.689010 |
|
||
| 7 6 | 1 1 | 24 | | 0.689011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | -0.005579 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.007386 |
|
||
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004564 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | -0.004972 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | -0.007137 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | -0.004972 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005579 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.007138 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004972 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.004972 |
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1651 | 0.004500 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005047 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004444 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.004444 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.007386 |
|
||
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | 0.004564 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | -0.004444 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | 0.005047 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004444 |
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.008310 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.005084 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.005084 |
|
||
| 8 5 6 6 | 1 6 1 1 | 38 43 | (+) 2306 | -0.004548 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.007090 |
|
||
| 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004861 |
|
||
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | -0.008764 |
|
||
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.008764 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | -0.004861 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | 0.007090 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.008302 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005077 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.012372 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012805 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.005205 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.007787 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | (-) 4522 | 0.004236 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.004362 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005173 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.007774 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007846 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009554 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017356 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.014534 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014125 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.005767 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | -0.005077 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | -0.014534 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | 0.008302 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | -0.007787 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | (-) 4998 | -0.004236 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.004362 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | -0.005767 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | 0.005173 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | -0.007774 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007846 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009554 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.014125 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.017356 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | 0.012372 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | -0.012805 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | 0.005205 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.007015 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | -0.007015 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.006677 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.009931 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007647 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | 0.006677 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | -0.009931 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | -0.010323 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | -0.007647 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.017819 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.017901 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.015798 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.017161 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.014069 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008510 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004977 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.017819 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.017901 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | 0.015798 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | -0.017161 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | -0.011482 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | 0.006959 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.010323 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.011482 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006959 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | -0.014069 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | 0.008510 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | -0.004977 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.008344 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.008345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.004180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6937 % / 1.2392 %
|
||
|
||
||T1||/||T2|| : 7.1228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.674282 |
|
||
| 3 2 | 1 1 | 7 | | 0.674266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.030024 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.030027 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.032001 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.032004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
|
||
Printed all single excitations greater than 0.198058
|
||
|
||
|
||
Printed all double excitations greater than 0.027806
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8301891841 22.5905968558
|
||
2 0.9092106249 24.7408796409
|
||
3 0.9972616309 27.1368693959
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.346951028155132
|
||
@@ 5 2 -198.267929587404524
|
||
@@ 5 3 -198.179878581380024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0858 %
|
||
|
||
Double Excitation Contribution : 2.9142 %
|
||
|
||
||T1||/||T2|| : 5.7719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.342769 |
|
||
| 3 7 | 1 1 | 63 | | 0.342769 |
|
||
| 5 1 | 1 2 | 15 | | 0.832901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.052786 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.034583 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.034583 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.055255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.197064
|
||
|
||
Printed all double excitations greater than 0.034142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8479 %
|
||
|
||
Double Excitation Contribution : 3.1521 %
|
||
|
||
||T1||/||T2|| : 5.5430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.693880 |
|
||
| 3 7 | 1 1 | 63 | | -0.693880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.038708 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.038708 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.036255 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | 0.036255 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059132 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.059132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.196823
|
||
|
||
Printed all double excitations greater than 0.035508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1851 %
|
||
|
||
Double Excitation Contribution : 3.8149 %
|
||
|
||
||T1||/||T2|| : 5.0213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.579577 |
|
||
| 3 7 | 1 1 | 63 | | 0.579577 |
|
||
| 5 1 | 1 2 | 15 | | -0.478084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.048358 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.048358 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.053456 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.043418 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.043418 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.053456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.196148
|
||
|
||
Printed all double excitations greater than 0.039064
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6851276765 18.6432724378
|
||
2 0.8526522193 23.2018471369
|
||
3 0.8869355196 24.1347431944
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.492012535775871
|
||
@@ 5 2 -198.324487992962531
|
||
@@ 5 3 -198.290204692623206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1723 % / 0.4155 %
|
||
|
||
||T1||/||T2|| : 13.0038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.934851 |
|
||
| 5 1 | 2 2 | 16 | | -0.329926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003572 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004806 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008561 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.005555 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004544 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.006526 |
|
||
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | 0.003082 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.008688 |
|
||
| 5 1 1 1 | 4 2 1 2 | 4 15 | (-) 970 | -0.003211 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.006878 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004438 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004438 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014110 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.012721 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006453 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005014 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | -0.003867 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.008679 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.008679 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.012377 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006469 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004462 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004462 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.006117 |
|
||
| 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | 0.003123 |
|
||
| 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | 0.003123 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.003614 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.005853 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.006526 |
|
||
| 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | -0.003905 |
|
||
| 6 1 2 1 | 3 2 1 2 | 31 15 | (+) 997 | 0.003797 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010076 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005945 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003862 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007651 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009462 |
|
||
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.003482 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.004420 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004816 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (+) 1279 | -0.003422 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003347 |
|
||
| 1 1 5 1 | 13 1 1 1 | 55 1 | (+) 55 | 0.003632 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003862 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003795 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007651 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009462 |
|
||
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.003482 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.004420 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004816 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (+) 1286 | -0.003422 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003347 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003335 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004295 |
|
||
| 2 1 6 1 | 7 1 1 1 | 62 1 | (+) 62 | 0.003632 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.004703 |
|
||
| 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | 0.003500 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003335 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004295 |
|
||
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003830 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005979 |
|
||
| 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | 0.003150 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005647 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003202 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.003260 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003221 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005647 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003202 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.003260 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003221 |
|
||
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | -0.003082 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009106 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.003187 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.004109 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003400 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004176 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.003997 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003253 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003344 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009384 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012200 |
|
||
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.003641 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.003187 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.004109 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003400 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004176 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.003997 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003253 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003344 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009384 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012200 |
|
||
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.003641 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.004175 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003875 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.004667 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006605 |
|
||
| 6 1 1 2 | 1 3 2 1 | 8 17 | (+) 5564 | -0.003650 |
|
||
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004963 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.007205 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007973 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004275 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003273 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003273 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.004175 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003875 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.004667 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006605 |
|
||
| 7 1 1 3 | 1 3 2 1 | 8 20 | (+) 8642 | -0.003650 |
|
||
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004963 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.007205 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007973 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004275 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003273 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.199411
|
||
|
||
|
||
Printed all double excitations greater than 0.003067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3650 % / 0.5317 %
|
||
|
||
||T1||/||T2|| : 10.5132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.688077 |
|
||
| 3 7 | 1 1 | 63 | | 0.688077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.019877 |
|
||
| 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.019877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.018938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9440 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3563 % / 0.6997 %
|
||
|
||
||T1||/||T2|| : 9.6799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.698820 |
|
||
| 3 7 | 1 1 | 63 | | 0.698820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.023572 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.023572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.198941
|
||
|
||
|
||
Printed all double excitations greater than 0.020552
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7355054895 20.0141224634
|
||
2 0.7836864110 21.3251920310
|
||
3 0.9807627944 26.6879132160
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.441634722762387
|
||
@@ 6 2 -198.393453801224382
|
||
@@ 6 3 -198.196377417910952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2154 %
|
||
|
||
Double Excitation Contribution : 3.7846 %
|
||
|
||
||T1||/||T2|| : 5.0421
|
||
|
||
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 | 15 | | 0.930421 |
|
||
| 5 2 | 2 1 | 16 | | -0.271187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.065004 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.078191 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.050910 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.044756 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.054405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.196179
|
||
|
||
Printed all double excitations greater than 0.038908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5643 %
|
||
|
||
Double Excitation Contribution : 3.4357 %
|
||
|
||
||T1||/||T2|| : 5.3015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.966734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.053105 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.050982 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.051496 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.044536 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.038473 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.049363 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.040092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.196534
|
||
|
||
Printed all double excitations greater than 0.037071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6118 %
|
||
|
||
Double Excitation Contribution : 3.3882 %
|
||
|
||
||T1||/||T2|| : 5.3399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.966527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.050164 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.049170 |
|
||
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.043301 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.050265 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.041972 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.042673 |
|
||
| 1 5 6 5 | 2 10 1 1 | 40 50 | 6412 | -0.036847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.196583
|
||
|
||
Printed all double excitations greater than 0.036814
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6841886885 18.6177212738
|
||
2 0.7640221758 20.7901009712
|
||
3 0.9721574233 26.4537491568
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.492951523805914
|
||
@@ 6 2 -198.413118036443166
|
||
@@ 6 3 -198.204982789008227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9359 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2810 % / 0.7831 %
|
||
|
||
||T1||/||T2|| : 9.6424
|
||
|
||
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 | 15 | | 0.944165 |
|
||
| 5 2 | 2 1 | 16 | | -0.291409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.030613 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.032810 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.021474 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.025845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198933
|
||
|
||
|
||
Printed all double excitations greater than 0.020631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8312 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4053 % / 0.7635 %
|
||
|
||
||T1||/||T2|| : 9.1957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.983508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.026610 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.024844 |
|
||
| 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.023351 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.026719 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.022009 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.022409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198828
|
||
|
||
|
||
Printed all double excitations greater than 0.021622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8567 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3717 % / 0.7716 %
|
||
|
||
||T1||/||T2|| : 9.2985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.976086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.024634 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.024070 |
|
||
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.027271 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.023741 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.021505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198853
|
||
|
||
|
||
Printed all double excitations greater than 0.021385
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7355054895 20.0141224634
|
||
2 0.7836864110 21.3251920310
|
||
3 0.9807627944 26.6879132160
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.441634722762416
|
||
@@ 7 2 -198.393453801224382
|
||
@@ 7 3 -198.196377417910981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2154 %
|
||
|
||
Double Excitation Contribution : 3.7846 %
|
||
|
||
||T1||/||T2|| : 5.0421
|
||
|
||
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 | 18 | | 0.930421 |
|
||
| 5 3 | 2 1 | 19 | | -0.271187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.065004 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.050910 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.078191 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.054405 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.044756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.196179
|
||
|
||
Printed all double excitations greater than 0.038908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5643 %
|
||
|
||
Double Excitation Contribution : 3.4357 %
|
||
|
||
||T1||/||T2|| : 5.3015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.966734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.053105 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.050982 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.051496 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.038473 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.044536 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.040092 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.049363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.196534
|
||
|
||
Printed all double excitations greater than 0.037071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6118 %
|
||
|
||
Double Excitation Contribution : 3.3882 %
|
||
|
||
||T1||/||T2|| : 5.3399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.966527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.050164 |
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.049170 |
|
||
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.043301 |
|
||
| 5 5 3 5 | 4 14 1 1 | 21 54 | 8607 | -0.036847 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.042673 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.041972 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.050265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.196583
|
||
|
||
Printed all double excitations greater than 0.036814
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6841886885 18.6177212738
|
||
2 0.7640221758 20.7901009712
|
||
3 0.9721574233 26.4537491568
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.492951523805914
|
||
@@ 7 2 -198.413118036443194
|
||
@@ 7 3 -198.204982789008227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9359 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2810 % / 0.7831 %
|
||
|
||
||T1||/||T2|| : 9.6424
|
||
|
||
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 | 18 | | 0.944165 |
|
||
| 5 3 | 2 1 | 19 | | -0.291409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.030613 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.032810 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.025845 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.021474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198933
|
||
|
||
|
||
Printed all double excitations greater than 0.020631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8312 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4053 % / 0.7635 %
|
||
|
||
||T1||/||T2|| : 9.1957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.983508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.026610 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.024844 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.026719 |
|
||
| 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.023351 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.022009 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.022409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198828
|
||
|
||
|
||
Printed all double excitations greater than 0.021622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8567 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3717 % / 0.7716 %
|
||
|
||
||T1||/||T2|| : 9.2985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.976086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.024634 |
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.024070 |
|
||
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.027271 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.021505 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.023741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198853
|
||
|
||
|
||
Printed all double excitations greater than 0.021385
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9092105241 24.7408768998
|
||
2 0.9095560254 24.7502784670
|
||
3 1.3811954053 37.5842388427
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.267929688136860
|
||
@@ 8 2 -198.267584186888769
|
||
@@ 8 3 -197.795944806964428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8480 %
|
||
|
||
Double Excitation Contribution : 3.1520 %
|
||
|
||
||T1||/||T2|| : 5.5431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.693817 |
|
||
| 3 6 | 1 1 | 24 | | 0.693944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | -0.036260 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | -0.036254 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.038710 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.038702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196823
|
||
|
||
Printed all double excitations greater than 0.035508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9741 %
|
||
|
||
Double Excitation Contribution : 3.0259 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.694000 |
|
||
| 3 6 | 1 1 | 24 | | -0.693936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | 0.036159 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | -0.036163 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.038571 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.038574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196951
|
||
|
||
Printed all double excitations greater than 0.034790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2181 %
|
||
|
||
Double Excitation Contribution : 4.7819 %
|
||
|
||
||T1||/||T2|| : 4.4623
|
||
|
||
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 | 14 | | 0.688728 |
|
||
| 7 2 | 1 1 | 7 | | 0.688879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.051008 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.050997 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.059422 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.059411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.195160
|
||
|
||
Printed all double excitations greater than 0.043735
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8869371680 24.1347880490
|
||
2 0.9105303582 24.7767914120
|
||
3 1.3681575293 37.2294601896
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.290203044249012
|
||
@@ 8 2 -198.266609854057322
|
||
@@ 8 3 -197.808982682961613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3563 % / 0.6996 %
|
||
|
||
||T1||/||T2|| : 9.6802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.698823 |
|
||
| 3 6 | 1 1 | 24 | | 0.698817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.010327 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010327 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.017809 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017810 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005796 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005285 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005796 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005286 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.018865 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.018865 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.008454 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.009178 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.008456 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.009180 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009608 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.007935 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.006298 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007935 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009609 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007892 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007892 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.012642 |
|
||
| 1 7 5 6 | 11 2 1 1 | 53 25 | (-) 1709 | -0.004327 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.010257 |
|
||
| 2 7 6 6 | 5 2 1 1 | 60 25 | (-) 1716 | -0.004327 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014165 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005362 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008833 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007182 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007600 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.010257 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004233 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004233 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012642 |
|
||
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004681 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005208 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005208 |
|
||
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.004681 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007182 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007600 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007419 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008833 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.007008 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.018717 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016480 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005581 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005115 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007436 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005039 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005426 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.005486 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.004985 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004543 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004714 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004119 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.004833 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | -0.007082 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | 0.004717 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.007008 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.018717 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016480 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005581 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007436 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005039 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005115 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.005486 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.004985 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004543 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005426 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004118 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004833 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004714 |
|
||
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | -0.004717 |
|
||
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.006298 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007419 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005161 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011658 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.005322 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004469 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004172 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004614 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.007176 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006948 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007506 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.014664 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.012585 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014165 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.012717 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005362 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005929 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005161 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.012585 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.005322 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004469 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004172 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004614 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.007176 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006948 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007506 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005929 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.012717 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.014664 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.198941
|
||
|
||
|
||
Printed all double excitations greater than 0.004110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8393 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3882 % / 0.7725 %
|
||
|
||
||T1||/||T2|| : 9.2278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.700649 |
|
||
| 3 6 | 1 1 | 24 | | -0.700645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.010563 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010564 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.018268 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018268 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006431 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.005970 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006432 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005971 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.019489 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.019489 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.009219 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.009999 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.009219 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.009998 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.009932 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.008171 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | 0.006701 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.008171 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009933 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.008063 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.008064 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.015085 |
|
||
| 1 7 5 6 | 11 2 1 1 | 53 25 | (-) 1709 | 0.004402 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.011731 |
|
||
| 2 7 6 6 | 5 2 1 1 | 60 25 | (-) 1716 | -0.004402 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015236 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.006033 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.009081 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007772 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007829 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.011731 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.004793 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004793 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.015085 |
|
||
| 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | 0.004700 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005338 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005338 |
|
||
| 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | -0.004700 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.007772 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.007828 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007633 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009081 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | -0.007176 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.019310 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.016931 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 32 | (-) 4228 | 0.004375 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005668 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005111 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007600 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005111 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.004595 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.005582 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005058 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004595 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.004773 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.004326 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.004773 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.005955 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.004313 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.007177 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.019310 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016931 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 32 | (-) 7144 | -0.004375 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.005668 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.007600 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005111 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005111 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.005582 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005058 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004595 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.004595 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004325 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004773 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004773 |
|
||
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.006701 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.007633 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.005222 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.011849 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.005395 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.004535 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.004696 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.007297 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.007058 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007626 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.015141 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.015202 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.015236 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.013063 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.006033 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.006016 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005222 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015202 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.005395 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004535 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004696 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.007297 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.007058 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007626 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.006016 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.013063 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.015140 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.198836
|
||
|
||
|
||
Printed all double excitations greater than 0.004309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.2295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6435 % / 1.1928 %
|
||
|
||
||T1||/||T2|| : 7.3114
|
||
|
||
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 | 14 | | 0.697694 |
|
||
| 7 2 | 1 1 | 7 | | 0.697630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.028558 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.030304 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.028562 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.030308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.198155
|
||
|
||
|
||
Printed all double excitations greater than 0.027102
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.1771402122653001
|
||
Iter. 1: Coupled cluster CCSD energy : -199.1735893832489808
|
||
Iter. 2: Coupled cluster CCSD energy : -199.1793512123043968
|
||
Iter. 3: Coupled cluster CCSD energy : -199.1797717407224582
|
||
Iter. 4: Coupled cluster CCSD energy : -199.1798122043744570
|
||
Iter. 5: Coupled cluster CCSD energy : -199.1798206956953834
|
||
Iter. 6: Coupled cluster CCSD energy : -199.1798160144704184
|
||
Iter. 7: Coupled cluster CCSD energy : -199.1798147738961973
|
||
Iter. 8: Coupled cluster CCSD energy : -199.1798146371582448
|
||
Iter. 9: Coupled cluster CCSD energy : -199.1798145866958691
|
||
Iter. 10: Coupled cluster CCSD energy : -199.1798145834526110
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.179814583453
|
||
Final 2-norm of the CC vector function: 3.34159480D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6809809151
|
||
|
||
Total RSTAR energy: -199.1771402123
|
||
|
||
Total CCSD energy: -199.1798145835
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
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 1.0387175886 28.2649433898
|
||
2 1.0478929964 28.5146189373
|
||
3 1.0830338736 29.4708508478
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.141096994823329
|
||
@@ 1 2 -198.131921587003205
|
||
@@ 1 3 -198.096780709818916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.0146 %
|
||
|
||
Double Excitation Contribution : 66.9854 %
|
||
|
||
||T1||/||T2|| : 0.7020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.402282 |
|
||
| 7 7 | 1 1 | 62 | | 0.402282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.463167 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.284191 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.463167 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.284191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.114917
|
||
|
||
Printed all double excitations greater than 0.163689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.9478 %
|
||
|
||
Double Excitation Contribution : 76.0522 %
|
||
|
||
||T1||/||T2|| : 0.5611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.122582 |
|
||
| 5 5 | 1 1 | 41 | | -0.358570 |
|
||
| 6 6 | 1 1 | 55 | | 0.206224 |
|
||
| 7 7 | 1 1 | 62 | | 0.206224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.495629 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.292924 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.495629 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.292924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
Printed all single excitations greater than 0.097873
|
||
|
||
Printed all double excitations greater than 0.174416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.5032 %
|
||
|
||
Double Excitation Contribution : 14.4968 %
|
||
|
||
||T1||/||T2|| : 2.4286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.630739 |
|
||
| 7 7 | 1 1 | 62 | | 0.630739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.204567 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.102650 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.204567 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.102650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
Printed all single excitations greater than 0.184936
|
||
|
||
Printed all double excitations greater than 0.076149
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
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 0.9887245763 26.9045643240
|
||
2 1.0430985847 28.3841563585
|
||
3 1.0994915908 29.9186881117
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.191090007134164
|
||
@@ 1 2 -198.136715998702698
|
||
@@ 1 3 -198.080322992696239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3275 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2896 % / 0.3829 %
|
||
|
||
||T1||/||T2|| : 12.1534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.234819 |
|
||
| 2 2 | 1 1 | 27 | | 0.277176 |
|
||
| 3 3 | 1 1 | 34 | | 0.277176 |
|
||
| 5 5 | 1 1 | 41 | | 0.221574 |
|
||
| 6 6 | 1 1 | 55 | | 0.599687 |
|
||
| 7 7 | 1 1 | 62 | | 0.599687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.020711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.016401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1299 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2147 % / 0.6554 %
|
||
|
||
||T1||/||T2|| : 10.6739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.230121 |
|
||
| 3 3 | 1 1 | 34 | | -0.230121 |
|
||
| 6 6 | 1 1 | 55 | | 0.664247 |
|
||
| 7 7 | 1 1 | 62 | | -0.664247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.028251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199128
|
||
|
||
|
||
Printed all double excitations greater than 0.018656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2473 % / 0.8557 %
|
||
|
||
||T1||/||T2|| : 9.4689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.822380 |
|
||
| 5 5 | 1 1 | 41 | | -0.479358 |
|
||
| 5 5 | 2 1 | 42 | | 0.255765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.022771 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.026051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198894
|
||
|
||
|
||
Printed all double excitations greater than 0.021005
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.4319190478 11.7531151582
|
||
2 0.8939929601 24.3267859177
|
||
3 1.1057461791 30.0888841170
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.747895535620216
|
||
@@ 2 2 -198.285821623373636
|
||
@@ 2 3 -198.074068404394495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8705 %
|
||
|
||
Double Excitation Contribution : 3.1295 %
|
||
|
||
||T1||/||T2|| : 5.5636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.940821 |
|
||
| 5 6 | 2 1 | 39 | | -0.276242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.065964 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.051656 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.043315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196846
|
||
|
||
Printed all double excitations greater than 0.035381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7295 %
|
||
|
||
Double Excitation Contribution : 4.2705 %
|
||
|
||
||T1||/||T2|| : 4.7346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.264494 |
|
||
| 5 6 | 2 1 | 39 | | 0.929801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.041409 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.061819 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.047787 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.044345 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.051676 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.045516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.195683
|
||
|
||
Printed all double excitations greater than 0.041331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5140 %
|
||
|
||
Double Excitation Contribution : 5.4860 %
|
||
|
||
||T1||/||T2|| : 4.1507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.961255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.052233 |
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.047759 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.052490 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.106031 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.079355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.194437
|
||
|
||
Printed all double excitations greater than 0.046844
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.3697555663 10.0615607789
|
||
2 0.8705606244 23.6891596287
|
||
3 1.0735172819 29.2118912143
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.810059017133028
|
||
@@ 2 2 -198.309253959048391
|
||
@@ 2 3 -198.106297301534482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2061 % / 0.7329 %
|
||
|
||
||T1||/||T2|| : 10.2713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.941947 |
|
||
| 5 6 | 2 1 | 39 | | -0.307428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.028223 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.024954 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.026100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3175 % / 0.9658 %
|
||
|
||
||T1||/||T2|| : 8.7705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.293102 |
|
||
| 5 6 | 2 1 | 39 | | 0.922762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.024595 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.026510 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.023955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.198713
|
||
|
||
|
||
Printed all double excitations greater than 0.022657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5023 % / 1.2968 %
|
||
|
||
||T1||/||T2|| : 7.3881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.951590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.029283 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.038435 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.029397 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.053666 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.040516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
|
||
Printed all single excitations greater than 0.198193
|
||
|
||
|
||
Printed all double excitations greater than 0.026826
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.4319190478 11.7531151582
|
||
2 0.8939929601 24.3267859177
|
||
3 1.1057461791 30.0888841170
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.747895535620216
|
||
@@ 3 2 -198.285821623373636
|
||
@@ 3 3 -198.074068404394495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8705 %
|
||
|
||
Double Excitation Contribution : 3.1295 %
|
||
|
||
||T1||/||T2|| : 5.5636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.940821 |
|
||
| 5 7 | 2 1 | 42 | | -0.276242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.051656 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.043315 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.065964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196846
|
||
|
||
Printed all double excitations greater than 0.035381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7295 %
|
||
|
||
Double Excitation Contribution : 4.2705 %
|
||
|
||
||T1||/||T2|| : 4.7346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.264494 |
|
||
| 5 7 | 2 1 | 42 | | 0.929801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.041409 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.047787 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.061819 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.044345 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.051676 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.045516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.195683
|
||
|
||
Printed all double excitations greater than 0.041331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5140 %
|
||
|
||
Double Excitation Contribution : 5.4860 %
|
||
|
||
||T1||/||T2|| : 4.1507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.961255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.052233 |
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.047759 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.052490 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.106031 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.079355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.194437
|
||
|
||
Printed all double excitations greater than 0.046844
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.3697555663 10.0615607789
|
||
2 0.8705606244 23.6891596287
|
||
3 1.0735172819 29.2118912143
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.810059017133028
|
||
@@ 3 2 -198.309253959048391
|
||
@@ 3 3 -198.106297301534482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2061 % / 0.7329 %
|
||
|
||
||T1||/||T2|| : 10.2713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.941947 |
|
||
| 5 7 | 2 1 | 42 | | -0.307428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.024954 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.028223 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.026100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3175 % / 0.9658 %
|
||
|
||
||T1||/||T2|| : 8.7705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.293102 |
|
||
| 5 7 | 2 1 | 42 | | 0.922762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.024595 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.026510 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.023955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.198713
|
||
|
||
|
||
Printed all double excitations greater than 0.022657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5023 % / 1.2968 %
|
||
|
||
||T1||/||T2|| : 7.3881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.951590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.038435 |
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.029283 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.029397 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.053666 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.040516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
|
||
Printed all single excitations greater than 0.198193
|
||
|
||
|
||
Printed all double excitations greater than 0.026826
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
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 1.0387169921 28.2649271570
|
||
2 1.0702569209 29.1231722781
|
||
3 1.0830338956 29.4708514468
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.141097591368577
|
||
@@ 4 2 -198.109557662548212
|
||
@@ 4 3 -198.096780687807239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.4800 %
|
||
|
||
Double Excitation Contribution : 77.5200 %
|
||
|
||
||T1||/||T2|| : 0.5385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.331953 |
|
||
| 7 6 | 1 1 | 24 | | -0.331953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.764381 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.234505 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.234505 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.224605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.094826
|
||
|
||
Printed all double excitations greater than 0.176091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9754 %
|
||
|
||
Double Excitation Contribution : 3.0246 %
|
||
|
||
||T1||/||T2|| : 5.6624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.673680 |
|
||
| 7 6 | 1 1 | 24 | | 0.673680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | 463 | -0.012148 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | 787 | -0.010774 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | 1057 | -0.010774 |
|
||
| 8 1 6 2 | 3 1 1 1 | 40 15 | 796 | -0.006990 |
|
||
| 8 1 6 2 | 3 6 1 1 | 40 20 | 1066 | -0.006990 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | 1629 | 0.012148 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | 1637 | -0.010774 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | 1648 | 0.010774 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | 1658 | -0.012004 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | 1661 | -0.011854 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | 1672 | 0.011854 |
|
||
| 4 5 2 6 | 3 6 1 1 | 17 43 | 2285 | -0.006990 |
|
||
| 1 5 3 6 | 11 6 1 1 | 28 43 | 2296 | 0.006990 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | 2029 | -0.011854 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | 2191 | 0.012004 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | 2353 | -0.011854 |
|
||
| 8 5 6 6 | 1 1 1 1 | 38 38 | 2036 | -0.006994 |
|
||
| 8 5 6 6 | 3 1 1 1 | 40 38 | 2038 | -0.007499 |
|
||
| 8 5 6 6 | 1 7 1 1 | 38 44 | 2360 | -0.006994 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | 2362 | -0.007499 |
|
||
| 5 5 7 6 | 1 4 1 1 | 41 41 | 2201 | -0.006994 |
|
||
| 5 5 7 6 | 12 4 1 1 | 52 41 | 2212 | 0.006994 |
|
||
| 5 5 7 6 | 1 6 1 1 | 41 43 | 2309 | -0.007499 |
|
||
| 5 5 7 6 | 12 6 1 1 | 52 43 | 2320 | 0.007499 |
|
||
| 2 1 3 1 | 6 13 1 1 | 19 13 | 3379 | -0.007098 |
|
||
| 2 1 3 1 | 1 13 1 2 | 14 26 | 3855 | 0.010070 |
|
||
| 8 1 5 1 | 3 12 1 2 | 23 25 | 3827 | 0.008115 |
|
||
| 8 1 5 1 | 1 13 1 2 | 21 26 | 3862 | 0.007098 |
|
||
| 7 1 6 1 | 5 12 1 1 | 28 12 | 3351 | -0.008115 |
|
||
| 7 1 6 1 | 3 13 1 1 | 26 13 | 3386 | -0.010070 |
|
||
| 7 1 6 1 | 7 12 1 2 | 30 25 | 3834 | 0.008115 |
|
||
| 6 1 7 1 | 5 12 1 1 | 35 12 | 3358 | -0.008115 |
|
||
| 3 3 2 3 | 3 6 1 1 | 9 39 | 4331 | -0.007524 |
|
||
| 2 3 3 3 | 3 6 1 1 | 16 39 | 4338 | 0.007524 |
|
||
| 4 5 1 5 | 2 4 1 1 | 2 44 | 4509 | -0.007235 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | 4481 | -0.010568 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | 4514 | -0.026588 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | 4521 | -0.018831 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | 4522 | -0.007874 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | 4523 | -0.009341 |
|
||
| 2 5 3 5 | 4 4 1 1 | 17 44 | 4524 | -0.007524 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | 4494 | -0.016773 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | 4495 | -0.017846 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.034078 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | 4507 | -0.029560 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.034078 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | 4957 | 0.010568 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | 4990 | 0.029560 |
|
||
| 4 6 1 6 | 1 3 2 1 | 4 57 | 4992 | 0.007235 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | 4997 | 0.018831 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | 4998 | 0.007874 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | 4999 | 0.009341 |
|
||
| 3 6 2 6 | 6 3 1 1 | 12 57 | 5000 | -0.007524 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | 4970 | 0.016773 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | 4971 | 0.017846 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.034078 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.034078 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | 4983 | 0.026588 |
|
||
| 8 6 2 1 | 1 1 1 1 | 15 1 | 5447 | -0.008141 |
|
||
| 4 6 6 1 | 3 1 1 1 | 41 1 | 5473 | -0.007251 |
|
||
| 4 6 6 1 | 1 1 1 2 | 39 8 | 5849 | -0.007289 |
|
||
| 1 6 7 1 | 11 1 1 1 | 52 1 | 5484 | 0.007251 |
|
||
| 7 5 1 2 | 1 4 1 1 | 1 18 | 6351 | 0.008141 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 39 | 7485 | -0.007251 |
|
||
| 7 1 1 6 | 1 4 2 1 | 8 42 | 7654 | 0.007289 |
|
||
| 7 1 1 6 | 1 6 1 1 | 1 44 | 7755 | -0.007251 |
|
||
| 4 1 6 6 | 1 1 1 1 | 39 39 | 7523 | -0.007396 |
|
||
| 4 1 6 6 | 3 4 1 1 | 41 42 | 7687 | -0.007396 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | 7793 | -0.007396 |
|
||
| 1 1 7 6 | 11 4 1 1 | 52 42 | 7698 | 0.007396 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | 8798 | -0.013812 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | 9274 | 0.013812 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | 8763 | -0.016702 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | 8805 | -0.012217 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | 9246 | 0.016702 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | 9281 | 0.013812 |
|
||
| 6 5 3 1 | 4 13 1 1 | 17 13 | 8809 | -0.007182 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | 9288 | 0.012217 |
|
||
| 6 5 3 1 | 6 12 1 2 | 19 26 | 9292 | 0.007182 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.034105 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | 8778 | -0.031742 |
|
||
| 3 5 6 1 | 3 12 1 1 | 26 12 | 8781 | -0.007656 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | 8818 | -0.024940 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | 8819 | 0.013836 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | 8820 | -0.008388 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.034105 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | 9261 | 0.031742 |
|
||
| 3 5 6 1 | 5 11 1 2 | 28 25 | 9264 | 0.007656 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | 9301 | 0.018776 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | 9302 | -0.011323 |
|
||
| 3 5 6 1 | 7 12 1 2 | 30 26 | 9303 | 0.007339 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | 8791 | -0.013812 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | 8825 | -0.018776 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | 8826 | 0.011323 |
|
||
| 2 5 7 1 | 5 13 1 1 | 35 13 | 8827 | -0.007339 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | 9308 | 0.024940 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | 9309 | -0.013836 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | 9310 | 0.008388 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.015407 |
|
||
| 2 1 7 5 | 2 2 1 1 | 32 44 | 9971 | -0.007783 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.015407 |
|
||
| 3 2 6 6 | 4 2 1 1 | 27 57 | 10447 | 0.007783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.196952
|
||
|
||
Printed all double excitations greater than 0.006956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.0346 %
|
||
|
||
Double Excitation Contribution : 21.9654 %
|
||
|
||
||T1||/||T2|| : 1.8848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.602563 |
|
||
| 7 6 | 1 1 | 24 | | 0.602563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.390842 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.098059 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.098059 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.125519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.176674
|
||
|
||
Printed all double excitations greater than 0.093735
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
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 1.0132384149 27.5716198050
|
||
2 1.0430997389 28.3841877634
|
||
3 1.0766294801 29.2965784334
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.166576168522170
|
||
@@ 4 2 -198.136714844593826
|
||
@@ 4 3 -198.103185103401870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.8804 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3024 % / 67.8172 %
|
||
|
||
||T1||/||T2|| : 0.6841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.395317 |
|
||
| 7 6 | 1 1 | 24 | | 0.395317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.728151 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.219061 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.219061 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.177495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.112925
|
||
|
||
|
||
Printed all double excitations greater than 0.165069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2147 % / 0.6554 %
|
||
|
||
||T1||/||T2|| : 10.6741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.230121 |
|
||
| 3 2 | 1 1 | 7 | | 0.230121 |
|
||
| 6 7 | 1 1 | 31 | | 0.664247 |
|
||
| 7 6 | 1 1 | 24 | | 0.664247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005812 |
|
||
| 8 2 6 1 | 1 1 1 1 | 38 1 | (-) 38 | 0.003944 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004025 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.004059 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005362 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.004643 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.004782 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005812 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.004643 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004782 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005362 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006103 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004382 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005842 |
|
||
| 3 5 1 6 | 1 4 1 1 | 1 41 | (-) 2161 | -0.003944 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004025 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.004059 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005842 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006103 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | 0.004382 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004007 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | -0.003764 |
|
||
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | -0.003764 |
|
||
| 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | 0.003887 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005022 |
|
||
| 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.004195 |
|
||
| 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | 0.003887 |
|
||
| 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.004475 |
|
||
| 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.004475 |
|
||
| 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.004195 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005022 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.006578 |
|
||
| 4 5 1 5 | 2 4 1 1 | 2 44 | (-) 4509 | 0.003758 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005425 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.009204 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012092 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.003991 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.009298 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | (-) 4522 | 0.004245 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.004784 |
|
||
| 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | 0.003736 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.004760 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.008502 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.006661 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.008978 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.015563 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.014437 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.012684 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004150 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005425 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.014437 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.006578 |
|
||
| 4 6 1 6 | 1 3 2 1 | 4 57 | (-) 4992 | 0.003758 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.009298 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | (-) 4998 | 0.004245 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.004784 |
|
||
| 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | -0.003736 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004150 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.004760 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.008502 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.006661 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.008978 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.012684 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.015563 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.009204 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012092 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.003991 |
|
||
| 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004621 |
|
||
| 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004621 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004308 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004308 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004119 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008074 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006136 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004119 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008074 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.006828 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006136 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.014406 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.015929 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.012172 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.015310 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.011524 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.006813 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004476 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.014406 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.015929 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.012172 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.015310 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008082 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.005170 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.006828 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008082 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.005170 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.011524 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.006813 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004476 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.004802 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.003752 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.004802 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.003752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199128
|
||
|
||
|
||
Printed all double excitations greater than 0.003731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7956 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2474 % / 2.9570 %
|
||
|
||
||T1||/||T2|| : 5.4961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.669281 |
|
||
| 7 6 | 1 1 | 24 | | 0.669281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.134958 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.038426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.196770
|
||
|
||
|
||
Printed all double excitations greater than 0.035802
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
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 0.8298328005 22.5808991642
|
||
2 0.9118343624 24.8122751712
|
||
3 1.0050954620 27.3500387838
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.349981782961265
|
||
@@ 5 2 -198.267980221050180
|
||
@@ 5 3 -198.174719121465188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5120 %
|
||
|
||
Double Excitation Contribution : 3.4880 %
|
||
|
||
||T1||/||T2|| : 5.2602
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.331494 |
|
||
| 3 7 | 1 1 | 63 | | 0.331494 |
|
||
| 5 1 | 1 2 | 15 | | 0.836695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.066465 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.038821 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.061338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.196481
|
||
|
||
Printed all double excitations greater than 0.037353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6204 %
|
||
|
||
Double Excitation Contribution : 3.3796 %
|
||
|
||
||T1||/||T2|| : 5.3469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.692129 |
|
||
| 3 7 | 1 1 | 63 | | -0.692129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.038565 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.038565 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059517 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.059517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.196591
|
||
|
||
Printed all double excitations greater than 0.036767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8766 %
|
||
|
||
Double Excitation Contribution : 4.1234 %
|
||
|
||
||T1||/||T2|| : 4.8220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.585470 |
|
||
| 3 7 | 1 1 | 63 | | 0.585470 |
|
||
| 5 1 | 1 2 | 15 | | -0.456208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.046100 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.046100 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.041815 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.051190 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.195833
|
||
|
||
Printed all double excitations greater than 0.040612
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
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 0.6771993586 18.4275319339
|
||
2 0.8529980316 23.2112571673
|
||
3 0.8888651330 24.1872506460
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.502615224840866
|
||
@@ 5 2 -198.326816551887106
|
||
@@ 5 3 -198.290949450411148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1510 % / 0.5410 %
|
||
|
||
||T1||/||T2|| : 11.9792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.931039 |
|
||
| 5 1 | 2 2 | 16 | | -0.337533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003759 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.007271 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009182 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.006975 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004018 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.006759 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004523 |
|
||
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | 0.003863 |
|
||
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | 0.003587 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.010105 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.006072 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005915 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005915 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013645 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.010882 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.004238 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006620 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.004578 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | -0.003525 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.008823 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.008823 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.014800 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.008171 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004375 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004375 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.007991 |
|
||
| 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | 0.003758 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.004769 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.006819 |
|
||
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.003910 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003430 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.006759 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009841 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.007241 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005176 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007590 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009843 |
|
||
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.003730 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003791 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004622 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003509 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005176 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004358 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007590 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009843 |
|
||
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.003730 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003791 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004622 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003509 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004963 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.004479 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004963 |
|
||
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003710 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.009296 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005247 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.003678 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.003744 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005247 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.003678 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.003744 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009621 |
|
||
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.003458 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.004649 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004107 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.003860 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009574 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.013458 |
|
||
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.004883 |
|
||
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.003564 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.004649 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004107 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.003860 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009574 |
|
||
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.003564 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.013458 |
|
||
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.004883 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007883 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.005167 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003581 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008281 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006186 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.004581 |
|
||
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003975 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.004319 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005038 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006307 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008108 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005298 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004414 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004165 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004165 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007883 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.005167 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003581 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008281 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006186 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.004581 |
|
||
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003975 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.004319 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005038 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006307 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008108 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005298 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004165 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004414 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199307
|
||
|
||
|
||
Printed all double excitations greater than 0.003328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3099 % / 0.5762 %
|
||
|
||
||T1||/||T2|| : 10.5763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.686163 |
|
||
| 3 7 | 1 1 | 63 | | 0.686163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.019753 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.019753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.199112
|
||
|
||
|
||
Printed all double excitations greater than 0.018826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2743 % / 0.7715 %
|
||
|
||
||T1||/||T2|| : 9.7275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.697696 |
|
||
| 3 7 | 1 1 | 63 | | 0.697696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.021700 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.021700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.198951
|
||
|
||
|
||
Printed all double excitations greater than 0.020452
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.7268541306 19.7787070118
|
||
2 0.7872620559 21.4224902761
|
||
3 0.9823859070 26.7320803573
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.452960452873782
|
||
@@ 6 2 -198.392552527586844
|
||
@@ 6 3 -198.197428676473777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9129 %
|
||
|
||
Double Excitation Contribution : 6.0871 %
|
||
|
||
||T1||/||T2|| : 3.9279
|
||
|
||
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 | 15 | | 0.920030 |
|
||
| 5 2 | 2 1 | 16 | | -0.279193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.079963 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.125735 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.065871 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.049461 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.073283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.193817
|
||
|
||
Printed all double excitations greater than 0.049344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3184 %
|
||
|
||
Double Excitation Contribution : 3.6816 %
|
||
|
||
||T1||/||T2|| : 5.1149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.967775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.053786 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.049348 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.050416 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046019 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.056560 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.040743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.196284
|
||
|
||
Printed all double excitations greater than 0.038375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1632 %
|
||
|
||
Double Excitation Contribution : 3.8368 %
|
||
|
||
||T1||/||T2|| : 5.0063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.961699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.048032 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.045942 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.046116 |
|
||
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.040263 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.056019 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.042164 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.043701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.196126
|
||
|
||
Printed all double excitations greater than 0.039176
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.6792618016 18.4836538629
|
||
2 0.7673792169 20.8814507056
|
||
3 0.9725456018 26.4643120315
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.500552781836689
|
||
@@ 6 2 -198.412435366559578
|
||
@@ 6 3 -198.207268981683370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2180 % / 1.1273 %
|
||
|
||
||T1||/||T2|| : 8.5635
|
||
|
||
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 | 15 | | 0.939422 |
|
||
| 5 2 | 2 1 | 16 | | -0.299679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.037183 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.046488 |
|
||
| 6 1 2 2 | 4 9 1 1 | 32 23 | (-) 1550 | -0.023491 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.025178 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.033020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198650
|
||
|
||
|
||
Printed all double excitations greater than 0.023197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8743 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3180 % / 0.8077 %
|
||
|
||
||T1||/||T2|| : 9.3718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.982029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.027549 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.024198 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.024928 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.024715 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.024390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198871
|
||
|
||
|
||
Printed all double excitations greater than 0.021220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2930 % / 0.8988 %
|
||
|
||
||T1||/||T2|| : 9.1055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.972839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.023775 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.022351 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.022549 |
|
||
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.024711 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.025715 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.023774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.198805
|
||
|
||
|
||
Printed all double excitations greater than 0.021834
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.7268541306 19.7787070118
|
||
2 0.7872620559 21.4224902761
|
||
3 0.9823859070 26.7320803573
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.452960452873782
|
||
@@ 7 2 -198.392552527586844
|
||
@@ 7 3 -198.197428676473777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9129 %
|
||
|
||
Double Excitation Contribution : 6.0871 %
|
||
|
||
||T1||/||T2|| : 3.9279
|
||
|
||
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 | 18 | | 0.920030 |
|
||
| 5 3 | 2 1 | 19 | | -0.279193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.079963 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.065871 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.125735 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.049461 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.073283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.193817
|
||
|
||
Printed all double excitations greater than 0.049344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3184 %
|
||
|
||
Double Excitation Contribution : 3.6816 %
|
||
|
||
||T1||/||T2|| : 5.1149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.967775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.053786 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.049348 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.050416 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046019 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.040743 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.056560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.196284
|
||
|
||
Printed all double excitations greater than 0.038375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1632 %
|
||
|
||
Double Excitation Contribution : 3.8368 %
|
||
|
||
||T1||/||T2|| : 5.0063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.961699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.048032 |
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.046116 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.045942 |
|
||
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.040263 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.043701 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.042164 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.056019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.196126
|
||
|
||
Printed all double excitations greater than 0.039176
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.6792618016 18.4836538629
|
||
2 0.7673792169 20.8814507056
|
||
3 0.9725456018 26.4643120315
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.500552781836689
|
||
@@ 7 2 -198.412435366559578
|
||
@@ 7 3 -198.207268981683370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2180 % / 1.1273 %
|
||
|
||
||T1||/||T2|| : 8.5635
|
||
|
||
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 | 18 | | 0.939422 |
|
||
| 5 3 | 2 1 | 19 | | -0.299679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.037183 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.046488 |
|
||
| 3 1 7 3 | 6 11 1 1 | 68 28 | (-) 1931 | -0.023491 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.033020 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.025178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198650
|
||
|
||
|
||
Printed all double excitations greater than 0.023197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8743 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3180 % / 0.8077 %
|
||
|
||
||T1||/||T2|| : 9.3718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.982029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.027549 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.024198 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.024928 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.024715 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.024390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198871
|
||
|
||
|
||
Printed all double excitations greater than 0.021220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2930 % / 0.8988 %
|
||
|
||
||T1||/||T2|| : 9.1055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.972839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.023775 |
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.022549 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.022351 |
|
||
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.024711 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.023774 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.025715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.198805
|
||
|
||
|
||
Printed all double excitations greater than 0.021834
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
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 0.9118338342 24.8122607974
|
||
2 0.9118551952 24.8128420593
|
||
3 1.2089253637 32.8965325530
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.267980749277797
|
||
@@ 8 2 -198.267959388293065
|
||
@@ 8 3 -197.970889219745402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6202 %
|
||
|
||
Double Excitation Contribution : 3.3798 %
|
||
|
||
||T1||/||T2|| : 5.3468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.692137 |
|
||
| 3 6 | 1 1 | 24 | | 0.692122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.038566 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.038567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.196591
|
||
|
||
Printed all double excitations greater than 0.036768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6528 %
|
||
|
||
Double Excitation Contribution : 3.3472 %
|
||
|
||
||T1||/||T2|| : 5.3736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.691924 |
|
||
| 3 6 | 1 1 | 24 | | -0.691925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.038688 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.038688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.196624
|
||
|
||
Printed all double excitations greater than 0.036591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0503 %
|
||
|
||
Double Excitation Contribution : 98.9497 %
|
||
|
||
||T1||/||T2|| : 0.1030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.030869 |
|
||
| 3 6 | 1 1 | 24 | | -0.030869 |
|
||
| 6 3 | 1 1 | 14 | | 0.064511 |
|
||
| 7 2 | 1 1 | 7 | | -0.064511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.644376 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.644376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9169
|
||
|
||
Printed all single excitations greater than 0.020497
|
||
|
||
Printed all double excitations greater than 0.198947
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
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 0.8888657067 24.1872662569
|
||
2 0.9127298513 24.8366426636
|
||
3 1.2132170173 33.0133143870
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.290948876722894
|
||
@@ 8 2 -198.267084732155240
|
||
@@ 8 3 -197.966597566180837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2743 % / 0.7715 %
|
||
|
||
||T1||/||T2|| : 9.7276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.697696 |
|
||
| 3 6 | 1 1 | 24 | | 0.697696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009761 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009761 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.017551 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017551 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.004694 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.004139 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.004694 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004139 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.019361 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.019361 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007699 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.008918 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.007699 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.008918 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008257 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006010 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006010 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008257 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.006585 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.006585 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011129 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007250 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.011614 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004529 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.007891 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.005753 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006430 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007250 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011129 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005043 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005043 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.005753 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006430 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006521 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.007891 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005242 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004527 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.017518 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.014355 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.012029 |
|
||
| 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.005181 |
|
||
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.005740 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006053 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005387 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.005614 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005162 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005971 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007328 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.004807 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004686 |
|
||
| 6 8 1 6 | 2 2 2 1 | 9 39 | (-) 4614 | 0.004138 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005177 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.006254 |
|
||
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | -0.004261 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005338 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.004624 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | -0.007121 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | 0.005302 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005242 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004527 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.017518 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.014355 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.012029 |
|
||
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.005740 |
|
||
| 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.005181 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006053 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.005614 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005162 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005387 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007328 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.004807 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004686 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005971 |
|
||
| 7 5 1 6 | 2 5 2 1 | 9 42 | (-) 7692 | 0.004138 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006254 |
|
||
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | -0.004261 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005338 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005177 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.004624 |
|
||
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | -0.005302 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006521 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005836 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011363 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006645 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004744 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004732 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004334 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.008061 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006251 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007221 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.016609 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.013659 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.011614 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.013413 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004529 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005037 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005836 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.013659 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006645 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004744 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004732 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004334 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.008061 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006251 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007221 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005037 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.013413 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.016609 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198952
|
||
|
||
|
||
Printed all double excitations greater than 0.004090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8672 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3061 % / 0.8267 %
|
||
|
||
||T1||/||T2|| : 9.3422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.699672 |
|
||
| 3 6 | 1 1 | 24 | | -0.699672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.009707 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009707 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.017722 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017722 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.005307 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.004864 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005307 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004864 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.019570 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.019570 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.008366 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.009948 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.008366 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.009948 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.008655 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006212 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006212 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008655 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007126 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007126 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.014045 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008482 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.012502 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005250 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.008044 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006304 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006336 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.008482 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.004544 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004544 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.014045 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005188 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005188 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.006304 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006336 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006670 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008044 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | -0.005076 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | 0.004536 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.017621 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.014343 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.006049 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 32 | (-) 4228 | 0.004338 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006321 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005454 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.005711 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005454 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.004929 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007950 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005051 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004929 |
|
||
| 6 8 1 6 | 2 2 2 1 | 9 39 | (-) 4614 | -0.004281 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005369 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.005567 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005369 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.010275 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.007095 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.007255 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.006775 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.005761 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.006277 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005076 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004536 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.017621 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.014343 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.006049 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 32 | (-) 7144 | -0.004338 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006321 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.005711 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005454 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005454 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.007950 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005051 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004929 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.004929 |
|
||
| 7 5 1 6 | 2 5 2 1 | 9 42 | (-) 7692 | 0.004281 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.005567 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005369 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005369 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.007095 |
|
||
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.006277 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.006775 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.006670 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.005912 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.011326 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.006698 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.004828 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.004842 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.008272 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006158 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007128 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.017140 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.016889 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.012502 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.013588 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005250 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005114 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005912 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.016889 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006698 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004828 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004842 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.008272 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006158 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007128 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005114 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.013588 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.017140 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198864
|
||
|
||
|
||
Printed all double excitations greater than 0.004257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.7098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3143 % / 94.9759 %
|
||
|
||
||T1||/||T2|| : 0.2223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.046610 |
|
||
| 3 6 | 1 1 | 24 | | 0.046610 |
|
||
| 6 3 | 1 1 | 14 | | 0.143928 |
|
||
| 7 2 | 1 1 | 7 | | 0.143928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.631360 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.631361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9182
|
||
|
||
|
||
Printed all single excitations greater than 0.043404
|
||
|
||
|
||
Printed all double excitations greater than 0.195233
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.1798145834526110
|
||
Iter. 1: Coupled cluster CC3 energy : -199.1925226592721287
|
||
Iter. 2: Coupled cluster CC3 energy : -199.1921319660776248
|
||
Iter. 3: Coupled cluster CC3 energy : -199.1924086700663281
|
||
Iter. 4: Coupled cluster CC3 energy : -199.1924237914800244
|
||
Iter. 5: Coupled cluster CC3 energy : -199.1924162368205486
|
||
Iter. 6: Coupled cluster CC3 energy : -199.1924160724040007
|
||
Iter. 7: Coupled cluster CC3 energy : -199.1924162523451969
|
||
Iter. 8: Coupled cluster CC3 energy : -199.1924161101647428
|
||
Iter. 9: Coupled cluster CC3 energy : -199.1924161314038315
|
||
Iter. 10: Coupled cluster CC3 energy : -199.1924161253039074
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.192416125304
|
||
Final 2-norm of the CC vector function: 2.13429536D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6809809151
|
||
|
||
Total RSTAR energy: -199.1798145835
|
||
|
||
Total CC3 energy: -199.1924161253
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.083034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8756988920 23.8289790035
|
||
2 0.8966972019 24.4003720807
|
||
3 1.0762418125 29.2860294627
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.316717233265706
|
||
@@ 1 2 -198.295718923409993
|
||
@@ 1 3 -198.116174312806294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5114 %
|
||
|
||
Double Excitation Contribution : 98.4886 %
|
||
|
||
||T1||/||T2|| : 0.1239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.085597 |
|
||
| 7 7 | 1 1 | 62 | | 0.085597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.580049 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.343298 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.580049 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.343298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.024588
|
||
|
||
Printed all double excitations greater than 0.198483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.9844 %
|
||
|
||
Double Excitation Contribution : 95.0156 %
|
||
|
||
||T1||/||T2|| : 0.2290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.184783 |
|
||
| 5 5 | 2 1 | 42 | | 0.046972 |
|
||
| 6 6 | 1 1 | 55 | | 0.077131 |
|
||
| 7 7 | 1 1 | 62 | | 0.077131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.562614 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.332436 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.562614 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.332436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
Printed all single excitations greater than 0.044652
|
||
|
||
Printed all double excitations greater than 0.194952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0325 %
|
||
|
||
Double Excitation Contribution : 3.9675 %
|
||
|
||
||T1||/||T2|| : 4.9199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.673033 |
|
||
| 7 7 | 1 1 | 62 | | 0.673033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.044412 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.044412 |
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.042874 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.042874 |
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.046276 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.046276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
Printed all single excitations greater than 0.195992
|
||
|
||
Printed all double excitations greater than 0.039837
|
||
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= 1.076242
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.875918 23.834953
|
||
2 0.896896 24.405772
|
||
3 1.076234 29.285824
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.116181849620261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5150 %
|
||
|
||
Double Excitation Contribution : 98.4850 %
|
||
|
||
||T1||/||T2|| : 0.1240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.085703 |
|
||
| 7 7 | 1 1 | 62 | | 0.085703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.579991 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.343330 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.579991 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.343330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.024617
|
||
|
||
Printed all double excitations greater than 0.198479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.9890 %
|
||
|
||
Double Excitation Contribution : 95.0110 %
|
||
|
||
||T1||/||T2|| : 0.2292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.184855 |
|
||
| 5 5 | 2 1 | 42 | | 0.046992 |
|
||
| 6 6 | 1 1 | 55 | | 0.077180 |
|
||
| 7 7 | 1 1 | 62 | | 0.077180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.562554 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.332470 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.562554 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.332470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
Printed all single excitations greater than 0.044672
|
||
|
||
Printed all double excitations greater than 0.194947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0318 %
|
||
|
||
Double Excitation Contribution : 3.9682 %
|
||
|
||
||T1||/||T2|| : 4.9194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.673030 |
|
||
| 7 7 | 1 1 | 62 | | 0.673030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.044412 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.044412 |
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.042874 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.042874 |
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.046310 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.046310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
Printed all single excitations greater than 0.195992
|
||
|
||
Printed all double excitations greater than 0.039841
|
||
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= 0.896896
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.881447 23.985389
|
||
2 0.901874 24.541253
|
||
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= 0.901874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.881300 23.981396
|
||
2 0.901744 24.537708
|
||
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= 0.901744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.881304 23.981493
|
||
2 0.901747 24.537794
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.290668774277975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6123 %
|
||
|
||
Double Excitation Contribution : 98.3877 %
|
||
|
||
||T1||/||T2|| : 0.1280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.088487 |
|
||
| 7 7 | 1 1 | 62 | | 0.088487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.578519 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.344085 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.578519 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.344085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.025395
|
||
|
||
Printed all double excitations greater than 0.198381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1583 %
|
||
|
||
Double Excitation Contribution : 94.8417 %
|
||
|
||
||T1||/||T2|| : 0.2332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.187385 |
|
||
| 5 5 | 2 1 | 42 | | 0.047572 |
|
||
| 6 6 | 1 1 | 55 | | 0.079171 |
|
||
| 7 7 | 1 1 | 62 | | 0.079171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.561096 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.332924 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.561096 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.332924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.045424
|
||
|
||
Printed all double excitations greater than 0.194773
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.881304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.881903 23.997801
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.881903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.881887 23.997359
|
||
|
||
Converged root to diff. 0.000016 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.310529382431554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6189 %
|
||
|
||
Double Excitation Contribution : 98.3811 %
|
||
|
||
||T1||/||T2|| : 0.1283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.088672 |
|
||
| 7 7 | 1 1 | 62 | | 0.088672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.578385 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.344151 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.578385 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.344151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.025447
|
||
|
||
Printed all double excitations greater than 0.198375
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.099492
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9908141769 26.9614252486
|
||
2 1.0445499789 28.4236508019
|
||
3 1.0982656533 29.8853286566
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.201601948393858
|
||
@@ 1 2 -198.147866146421052
|
||
@@ 1 3 -198.094150472003861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3505 % / 0.4497 %
|
||
|
||
||T1||/||T2|| : 11.1342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.237105 |
|
||
| 2 2 | 1 1 | 27 | | 0.278242 |
|
||
| 3 3 | 1 1 | 34 | | 0.278242 |
|
||
| 5 5 | 1 1 | 41 | | 0.224112 |
|
||
| 6 6 | 1 1 | 55 | | 0.597827 |
|
||
| 7 7 | 1 1 | 62 | | 0.597827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.023714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199198
|
||
|
||
|
||
Printed all double excitations greater than 0.017891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2605 % / 0.7843 %
|
||
|
||
||T1||/||T2|| : 9.7319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.232029 |
|
||
| 3 3 | 1 1 | 34 | | -0.232029 |
|
||
| 6 6 | 1 1 | 55 | | 0.662910 |
|
||
| 7 7 | 1 1 | 62 | | -0.662910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.032315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198952
|
||
|
||
|
||
Printed all double excitations greater than 0.020443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2999 % / 1.0667 %
|
||
|
||
||T1||/||T2|| : 8.4955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.808067 |
|
||
| 5 5 | 1 1 | 41 | | -0.499202 |
|
||
| 5 5 | 2 1 | 42 | | 0.261470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.025463 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.029582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198629
|
||
|
||
|
||
Printed all double excitations greater than 0.023380
|
||
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= 1.098266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990812 26.961370
|
||
2 1.044548 28.423585
|
||
3 1.098264 29.885289
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.094151946409511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3505 % / 0.4497 %
|
||
|
||
||T1||/||T2|| : 11.1342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.237105 |
|
||
| 2 2 | 1 1 | 27 | | 0.278242 |
|
||
| 3 3 | 1 1 | 34 | | 0.278242 |
|
||
| 5 5 | 1 1 | 41 | | 0.224112 |
|
||
| 6 6 | 1 1 | 55 | | 0.597827 |
|
||
| 7 7 | 1 1 | 62 | | 0.597827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.023714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199198
|
||
|
||
|
||
Printed all double excitations greater than 0.017891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2605 % / 0.7843 %
|
||
|
||
||T1||/||T2|| : 9.7319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.232029 |
|
||
| 3 3 | 1 1 | 34 | | -0.232029 |
|
||
| 6 6 | 1 1 | 55 | | 0.662910 |
|
||
| 7 7 | 1 1 | 62 | | -0.662910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.032315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198952
|
||
|
||
|
||
Printed all double excitations greater than 0.020443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2999 % / 1.0667 %
|
||
|
||
||T1||/||T2|| : 8.4955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.808067 |
|
||
| 5 5 | 1 1 | 41 | | -0.499203 |
|
||
| 5 5 | 2 1 | 42 | | 0.261470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.025463 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.029582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198629
|
||
|
||
|
||
Printed all double excitations greater than 0.023380
|
||
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= 1.044548
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990766 26.960109
|
||
2 1.044506 28.422458
|
||
|
||
Converged root to diff. 0.000041 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.147909972746817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3498 % / 0.4490 %
|
||
|
||
||T1||/||T2|| : 11.1444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.237106 |
|
||
| 2 2 | 1 1 | 27 | | 0.278204 |
|
||
| 3 3 | 1 1 | 34 | | 0.278204 |
|
||
| 5 5 | 1 1 | 41 | | 0.224105 |
|
||
| 6 6 | 1 1 | 55 | | 0.597853 |
|
||
| 7 7 | 1 1 | 62 | | 0.597853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.023675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199200
|
||
|
||
|
||
Printed all double excitations greater than 0.017874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2599 % / 0.7827 %
|
||
|
||
||T1||/||T2|| : 9.7421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.231973 |
|
||
| 3 3 | 1 1 | 34 | | -0.231973 |
|
||
| 6 6 | 1 1 | 55 | | 0.662938 |
|
||
| 7 7 | 1 1 | 62 | | -0.662938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.032262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.020422
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.990766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990723 26.958946
|
||
|
||
Converged root to diff. 0.000043 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.201693042287644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2029 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3488 % / 0.4482 %
|
||
|
||
||T1||/||T2|| : 11.1563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.237100 |
|
||
| 2 2 | 1 1 | 27 | | 0.278169 |
|
||
| 3 3 | 1 1 | 34 | | 0.278169 |
|
||
| 5 5 | 1 1 | 41 | | 0.224091 |
|
||
| 6 6 | 1 1 | 55 | | 0.597879 |
|
||
| 7 7 | 1 1 | 62 | | 0.597879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.023626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199201
|
||
|
||
|
||
Printed all double excitations greater than 0.017856
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.105746
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4311353914 11.7317907814
|
||
2 0.8931112352 24.3027929630
|
||
3 1.1039778432 30.0407652514
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.761280733920955
|
||
@@ 2 2 -198.299304890111785
|
||
@@ 2 3 -198.088438282074094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3370 %
|
||
|
||
Double Excitation Contribution : 3.6630 %
|
||
|
||
||T1||/||T2|| : 5.1284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.937277 |
|
||
| 5 6 | 2 1 | 39 | | -0.278563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.075713 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057610 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.045742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196303
|
||
|
||
Printed all double excitations greater than 0.038278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4317 %
|
||
|
||
Double Excitation Contribution : 5.5683 %
|
||
|
||
||T1||/||T2|| : 4.1181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.267890 |
|
||
| 5 6 | 2 1 | 39 | | 0.921799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048845 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.076160 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.060604 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.051356 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.056881 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.054028 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.051509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.194352
|
||
|
||
Printed all double excitations greater than 0.047194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3929 %
|
||
|
||
Double Excitation Contribution : 7.6071 %
|
||
|
||
||T1||/||T2|| : 3.4851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.951899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060287 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.063782 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.139188 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.094128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.192242
|
||
|
||
Printed all double excitations greater than 0.055162
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.103978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431136 11.731807
|
||
2 0.893109 24.302735
|
||
3 1.103975 30.040675
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.088441609274184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3370 %
|
||
|
||
Double Excitation Contribution : 3.6630 %
|
||
|
||
||T1||/||T2|| : 5.1284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.937278 |
|
||
| 5 6 | 2 1 | 39 | | -0.278560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.075713 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057610 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.045742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196303
|
||
|
||
Printed all double excitations greater than 0.038278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4317 %
|
||
|
||
Double Excitation Contribution : 5.5683 %
|
||
|
||
||T1||/||T2|| : 4.1181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.267882 |
|
||
| 5 6 | 2 1 | 39 | | 0.921801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048844 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.076160 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.060604 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.051357 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.056881 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.054028 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.051509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.194352
|
||
|
||
Printed all double excitations greater than 0.047194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3929 %
|
||
|
||
Double Excitation Contribution : 7.6071 %
|
||
|
||
||T1||/||T2|| : 3.4851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.951899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060287 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.063782 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.139188 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.094128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.192242
|
||
|
||
Printed all double excitations greater than 0.055162
|
||
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= 0.893109
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431266 11.735354
|
||
2 0.893049 24.301098
|
||
|
||
Converged root to diff. 0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.299367189153315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3583 %
|
||
|
||
Double Excitation Contribution : 3.6417 %
|
||
|
||
||T1||/||T2|| : 5.1439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.937502 |
|
||
| 5 6 | 2 1 | 39 | | -0.278203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.075359 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057412 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.045670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196325
|
||
|
||
Printed all double excitations greater than 0.038166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5085 %
|
||
|
||
Double Excitation Contribution : 5.4915 %
|
||
|
||
||T1||/||T2|| : 4.1485
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.267263 |
|
||
| 5 6 | 2 1 | 39 | | 0.922428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048431 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.075286 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.059772 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.051076 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.056709 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.053593 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.050929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.194431
|
||
|
||
Printed all double excitations greater than 0.046868
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431542 11.742861
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431542
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431542 11.742859
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.760873995238313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3988 %
|
||
|
||
Double Excitation Contribution : 3.6012 %
|
||
|
||
||T1||/||T2|| : 5.1739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.937913 |
|
||
| 5 6 | 2 1 | 39 | | -0.277572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.074672 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057025 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.045533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.196366
|
||
|
||
Printed all double excitations greater than 0.037953
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.073517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3693775921 10.0512755769
|
||
2 0.8701822045 23.6788622993
|
||
3 1.0722475587 29.1773402872
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.823038533215907
|
||
@@ 2 2 -198.322233920803711
|
||
@@ 2 3 -198.120168566634021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2357 % / 0.8656 %
|
||
|
||
||T1||/||T2|| : 9.4766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.940008 |
|
||
| 5 6 | 2 1 | 39 | | -0.310581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.032617 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027724 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.029196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4176 % / 1.2672 %
|
||
|
||
||T1||/||T2|| : 7.6390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.298583 |
|
||
| 5 6 | 2 1 | 39 | | 0.918545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.026331 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.031223 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.030370 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.027607 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.026175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.198308
|
||
|
||
|
||
Printed all double excitations greater than 0.025960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7136 % / 1.8317 %
|
||
|
||
||T1||/||T2|| : 6.1878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.950543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.034328 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.049652 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.036599 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.070223 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.048121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.197438
|
||
|
||
|
||
Printed all double excitations greater than 0.031908
|
||
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= 1.072248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369377 10.051262
|
||
2 0.870179 23.678762
|
||
3 1.072242 29.177198
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.120173787077789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2357 % / 0.8656 %
|
||
|
||
||T1||/||T2|| : 9.4766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.940009 |
|
||
| 5 6 | 2 1 | 39 | | -0.310578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.032617 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027724 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.029196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4176 % / 1.2672 %
|
||
|
||
||T1||/||T2|| : 7.6390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.298577 |
|
||
| 5 6 | 2 1 | 39 | | 0.918548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.026331 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.031223 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.030370 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.027607 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.026175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.198308
|
||
|
||
|
||
Printed all double excitations greater than 0.025960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7136 % / 1.8317 %
|
||
|
||
||T1||/||T2|| : 6.1878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.950545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.034328 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.049651 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.036599 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.070223 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.048121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.197438
|
||
|
||
|
||
Printed all double excitations greater than 0.031908
|
||
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= 0.870179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369495 10.054470
|
||
2 0.870092 23.676408
|
||
|
||
Converged root to diff. 0.000086 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.322324100147540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2345 % / 0.8602 %
|
||
|
||
||T1||/||T2|| : 9.5054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.940166 |
|
||
| 5 6 | 2 1 | 39 | | -0.310221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.032451 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027634 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.029059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198902
|
||
|
||
|
||
Printed all double excitations greater than 0.020925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4118 % / 1.2505 %
|
||
|
||
||T1||/||T2|| : 7.6912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.297936 |
|
||
| 5 6 | 2 1 | 39 | | 0.918938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.026097 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.030824 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.030185 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.027460 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.025976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.198331
|
||
|
||
|
||
Printed all double excitations greater than 0.025787
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369495
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369783 10.062316
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369783 10.062318
|
||
|
||
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 -198.822632730156897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9196 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2320 % / 0.8483 %
|
||
|
||
||T1||/||T2|| : 9.5688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.940478 |
|
||
| 5 6 | 2 1 | 39 | | -0.309532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.032070 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027430 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.028753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198917
|
||
|
||
|
||
Printed all double excitations greater than 0.020788
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.105746
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4311353914 11.7317907814
|
||
2 0.8931112352 24.3027929630
|
||
3 1.1039778432 30.0407652514
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.761280733920955
|
||
@@ 3 2 -198.299304890111785
|
||
@@ 3 3 -198.088438282074094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3370 %
|
||
|
||
Double Excitation Contribution : 3.6630 %
|
||
|
||
||T1||/||T2|| : 5.1284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.937277 |
|
||
| 5 7 | 2 1 | 42 | | -0.278563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057610 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.045742 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.075713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196303
|
||
|
||
Printed all double excitations greater than 0.038278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4317 %
|
||
|
||
Double Excitation Contribution : 5.5683 %
|
||
|
||
||T1||/||T2|| : 4.1181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.267890 |
|
||
| 5 7 | 2 1 | 42 | | 0.921799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048845 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.060604 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.076160 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.051356 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.056881 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.051509 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.054028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.194352
|
||
|
||
Printed all double excitations greater than 0.047194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3929 %
|
||
|
||
Double Excitation Contribution : 7.6071 %
|
||
|
||
||T1||/||T2|| : 3.4851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.951899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060287 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.063782 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.139188 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.094128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.192242
|
||
|
||
Printed all double excitations greater than 0.055162
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.103978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431136 11.731807
|
||
2 0.893109 24.302735
|
||
3 1.103975 30.040675
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.088441609274184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3370 %
|
||
|
||
Double Excitation Contribution : 3.6630 %
|
||
|
||
||T1||/||T2|| : 5.1284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.937278 |
|
||
| 5 7 | 2 1 | 42 | | -0.278560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057610 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.045742 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.075713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196303
|
||
|
||
Printed all double excitations greater than 0.038278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4317 %
|
||
|
||
Double Excitation Contribution : 5.5683 %
|
||
|
||
||T1||/||T2|| : 4.1181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.267882 |
|
||
| 5 7 | 2 1 | 42 | | 0.921801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048844 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.060604 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.076160 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.051357 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.056881 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.051509 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.054028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.194352
|
||
|
||
Printed all double excitations greater than 0.047194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3929 %
|
||
|
||
Double Excitation Contribution : 7.6071 %
|
||
|
||
||T1||/||T2|| : 3.4851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.951899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060287 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.063782 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.139188 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.094128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.192242
|
||
|
||
Printed all double excitations greater than 0.055162
|
||
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= 0.893109
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431266 11.735354
|
||
2 0.893049 24.301098
|
||
|
||
Converged root to diff. 0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.299367189153287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3583 %
|
||
|
||
Double Excitation Contribution : 3.6417 %
|
||
|
||
||T1||/||T2|| : 5.1439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.937502 |
|
||
| 5 7 | 2 1 | 42 | | -0.278203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057412 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.045670 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.075359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196325
|
||
|
||
Printed all double excitations greater than 0.038166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5085 %
|
||
|
||
Double Excitation Contribution : 5.4915 %
|
||
|
||
||T1||/||T2|| : 4.1485
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.267263 |
|
||
| 5 7 | 2 1 | 42 | | 0.922428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048431 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.059772 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.075286 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.051076 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.056709 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.050929 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.053593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.194431
|
||
|
||
Printed all double excitations greater than 0.046868
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431542 11.742861
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431542
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431542 11.742859
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.760873995238285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3988 %
|
||
|
||
Double Excitation Contribution : 3.6012 %
|
||
|
||
||T1||/||T2|| : 5.1739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.937913 |
|
||
| 5 7 | 2 1 | 42 | | -0.277572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057025 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.045533 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.074672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.196366
|
||
|
||
Printed all double excitations greater than 0.037953
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.073517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3693775921 10.0512755769
|
||
2 0.8701822045 23.6788622993
|
||
3 1.0722475587 29.1773402872
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.823038533215879
|
||
@@ 3 2 -198.322233920803711
|
||
@@ 3 3 -198.120168566634021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2357 % / 0.8656 %
|
||
|
||
||T1||/||T2|| : 9.4766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.940008 |
|
||
| 5 7 | 2 1 | 42 | | -0.310581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027724 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.032617 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.029196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4176 % / 1.2672 %
|
||
|
||
||T1||/||T2|| : 7.6390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.298583 |
|
||
| 5 7 | 2 1 | 42 | | 0.918545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.031223 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.026331 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.030370 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.027607 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.026175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.198308
|
||
|
||
|
||
Printed all double excitations greater than 0.025960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7136 % / 1.8317 %
|
||
|
||
||T1||/||T2|| : 6.1878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.950543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.049652 |
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.034328 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.036599 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.070223 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.048121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.197438
|
||
|
||
|
||
Printed all double excitations greater than 0.031908
|
||
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= 1.072248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369377 10.051262
|
||
2 0.870179 23.678762
|
||
3 1.072242 29.177198
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.120173787077789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2357 % / 0.8656 %
|
||
|
||
||T1||/||T2|| : 9.4766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.940009 |
|
||
| 5 7 | 2 1 | 42 | | -0.310578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027724 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.032617 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.029196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4176 % / 1.2672 %
|
||
|
||
||T1||/||T2|| : 7.6390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.298577 |
|
||
| 5 7 | 2 1 | 42 | | 0.918548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.031223 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.026331 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.030370 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.027607 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.026175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.198308
|
||
|
||
|
||
Printed all double excitations greater than 0.025960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7136 % / 1.8317 %
|
||
|
||
||T1||/||T2|| : 6.1878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.950545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.049651 |
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.034328 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.036599 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.070223 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.048121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.197438
|
||
|
||
|
||
Printed all double excitations greater than 0.031908
|
||
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= 0.870179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369495 10.054470
|
||
2 0.870092 23.676408
|
||
|
||
Converged root to diff. 0.000086 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.322324100147540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2345 % / 0.8602 %
|
||
|
||
||T1||/||T2|| : 9.5054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.940166 |
|
||
| 5 7 | 2 1 | 42 | | -0.310221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027634 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.032451 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.029059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198902
|
||
|
||
|
||
Printed all double excitations greater than 0.020925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4118 % / 1.2505 %
|
||
|
||
||T1||/||T2|| : 7.6912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.297936 |
|
||
| 5 7 | 2 1 | 42 | | 0.918938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.030824 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.026097 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.030185 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.027460 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.025976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.198331
|
||
|
||
|
||
Printed all double excitations greater than 0.025787
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369495
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369783 10.062316
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369783 10.062318
|
||
|
||
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 -198.822632730156897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9196 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2320 % / 0.8483 %
|
||
|
||
||T1||/||T2|| : 9.5688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.940478 |
|
||
| 5 7 | 2 1 | 42 | | -0.309532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027430 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.032070 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.028753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198917
|
||
|
||
|
||
Printed all double excitations greater than 0.020788
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.083034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8756994501 23.8289941882
|
||
2 1.0714926062 29.1567969863
|
||
3 1.0762420612 29.2860362300
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.316716675238212
|
||
@@ 4 2 -198.120923519070800
|
||
@@ 4 3 -198.116174064113835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8837 %
|
||
|
||
Double Excitation Contribution : 99.1163 %
|
||
|
||
||T1||/||T2|| : 0.0944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.065451 |
|
||
| 7 6 | 1 1 | 24 | | -0.065451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.887061 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.262502 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.262502 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.203455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.018801
|
||
|
||
Printed all double excitations greater than 0.199114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3799 %
|
||
|
||
Double Excitation Contribution : 3.6201 %
|
||
|
||
||T1||/||T2|| : 5.1598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.671247 |
|
||
| 7 6 | 1 1 | 24 | | 0.671247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.038722 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.038722 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.038722 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.038722 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.038736 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.038736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.196347
|
||
|
||
Printed all double excitations greater than 0.038053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1222 %
|
||
|
||
Double Excitation Contribution : 4.8778 %
|
||
|
||
||T1||/||T2|| : 4.4160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.669836 |
|
||
| 7 6 | 1 1 | 24 | | 0.669836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.092113 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.045263 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.195061
|
||
|
||
Printed all double excitations greater than 0.044171
|
||
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= 1.076242
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.875918 23.834941
|
||
2 1.071484 29.156558
|
||
3 1.076236 29.285878
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.116179869371337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8859 %
|
||
|
||
Double Excitation Contribution : 99.1141 %
|
||
|
||
||T1||/||T2|| : 0.0945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.065535 |
|
||
| 7 6 | 1 1 | 24 | | -0.065535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.886997 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.262532 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.262532 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.203570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.018824
|
||
|
||
Printed all double excitations greater than 0.199112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3799 %
|
||
|
||
Double Excitation Contribution : 3.6201 %
|
||
|
||
||T1||/||T2|| : 5.1598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.671247 |
|
||
| 7 6 | 1 1 | 24 | | 0.671247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.038722 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.038722 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.038722 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.038722 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.038736 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.038736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.196347
|
||
|
||
Printed all double excitations greater than 0.038053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1205 %
|
||
|
||
Double Excitation Contribution : 4.8795 %
|
||
|
||
||T1||/||T2|| : 4.4152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.669829 |
|
||
| 7 6 | 1 1 | 24 | | 0.669829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.092195 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.045263 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.195060
|
||
|
||
Printed all double excitations greater than 0.044179
|
||
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= 1.071484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.876071 23.839100
|
||
2 1.071484 29.156568
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.120931952286753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8864 %
|
||
|
||
Double Excitation Contribution : 99.1136 %
|
||
|
||
||T1||/||T2|| : 0.0946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.065556 |
|
||
| 7 6 | 1 1 | 24 | | -0.065556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.886969 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.262546 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.262546 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.203629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.018830
|
||
|
||
Printed all double excitations greater than 0.199112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3815 %
|
||
|
||
Double Excitation Contribution : 3.6185 %
|
||
|
||
||T1||/||T2|| : 5.1610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.671257 |
|
||
| 7 6 | 1 1 | 24 | | 0.671257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.038708 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.038708 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.038708 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.038708 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.038724 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.038724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.196348
|
||
|
||
Printed all double excitations greater than 0.038045
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.876071
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.882057 24.001985
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.882057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.881881 23.997209
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.881881
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.881886 23.997349
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.310529732103475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9507 %
|
||
|
||
Double Excitation Contribution : 99.0493 %
|
||
|
||
||T1||/||T2|| : 0.0980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.067953 |
|
||
| 7 6 | 1 1 | 24 | | -0.067953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.885209 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.263375 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.263375 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.206773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.019501
|
||
|
||
Printed all double excitations greater than 0.199047
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.076629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8395151182 22.8443684313
|
||
2 1.0445309967 28.4231342693
|
||
3 1.0732983857 29.2059347447
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.352901007106908
|
||
@@ 4 2 -198.147885128645100
|
||
@@ 4 3 -198.119117739622425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5737 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2962 % / 97.1300 %
|
||
|
||
||T1||/||T2|| : 0.1625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.111309 |
|
||
| 7 6 | 1 1 | 24 | | 0.111309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.890359 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.259582 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.259582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.032086
|
||
|
||
|
||
Printed all double excitations greater than 0.197409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2603 % / 0.7836 %
|
||
|
||
||T1||/||T2|| : 9.7366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.232006 |
|
||
| 3 2 | 1 1 | 7 | | 0.232006 |
|
||
| 6 7 | 1 1 | 31 | | 0.662923 |
|
||
| 7 6 | 1 1 | 24 | | 0.662923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006113 |
|
||
| 8 2 6 1 | 1 1 1 1 | 38 1 | (-) 38 | 0.004331 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.005483 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.005245 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005668 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005129 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005077 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006113 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005129 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005077 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005668 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006904 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004614 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006143 |
|
||
| 3 5 1 6 | 1 4 1 1 | 1 41 | (-) 2161 | -0.004331 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.005483 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.005245 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006143 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006904 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | 0.004614 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004302 |
|
||
| 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | 0.004127 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005342 |
|
||
| 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.004287 |
|
||
| 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | 0.004127 |
|
||
| 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.004557 |
|
||
| 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.004557 |
|
||
| 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.004287 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005342 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.006867 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005797 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.010887 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013727 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004091 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010153 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | (-) 4522 | 0.004677 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005041 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005555 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.009685 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007309 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009905 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017722 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.016226 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014566 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004154 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005797 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.016226 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.006867 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010153 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | (-) 4998 | 0.004677 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005041 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004154 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005555 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.009685 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.007309 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.009905 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.014566 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.017722 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.010887 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013727 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004091 |
|
||
| 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004936 |
|
||
| 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004936 |
|
||
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004092 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004103 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004092 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004698 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004698 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004377 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008548 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006585 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004377 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008548 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007321 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006585 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.016357 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.017989 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.013350 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016695 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012918 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007201 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004503 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.016357 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.017989 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.013350 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016695 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009159 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.005480 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007321 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009159 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.005480 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012918 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007201 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004503 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.006323 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.006323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.198953
|
||
|
||
|
||
Printed all double excitations greater than 0.004087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5504 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3145 % / 1.1351 %
|
||
|
||
||T1||/||T2|| : 8.2454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.677565 |
|
||
| 7 6 | 1 1 | 24 | | 0.677565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.041602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.198545
|
||
|
||
|
||
Printed all double excitations greater than 0.024079
|
||
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= 1.073298
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.839632 22.847558
|
||
2 1.044525 28.422958
|
||
3 1.073292 29.205764
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.119123996076809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5767 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2962 % / 97.1271 %
|
||
|
||
||T1||/||T2|| : 0.1626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.111375 |
|
||
| 7 6 | 1 1 | 24 | | 0.111375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.890328 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.259590 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.259590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.032104
|
||
|
||
|
||
Printed all double excitations greater than 0.197407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2603 % / 0.7836 %
|
||
|
||
||T1||/||T2|| : 9.7366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.232006 |
|
||
| 3 2 | 1 1 | 7 | | 0.232006 |
|
||
| 6 7 | 1 1 | 31 | | 0.662923 |
|
||
| 7 6 | 1 1 | 24 | | 0.662923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006113 |
|
||
| 8 2 6 1 | 1 1 1 1 | 38 1 | (-) 38 | 0.004331 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.005483 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.005245 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005668 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005129 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005077 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006113 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005129 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005077 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005668 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006904 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004614 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006143 |
|
||
| 3 5 1 6 | 1 4 1 1 | 1 41 | (-) 2161 | -0.004331 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.005483 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.005245 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006143 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006904 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | 0.004614 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004302 |
|
||
| 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | 0.004127 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005342 |
|
||
| 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.004287 |
|
||
| 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | 0.004127 |
|
||
| 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.004557 |
|
||
| 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.004557 |
|
||
| 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.004287 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005342 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.006867 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005797 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.010887 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013727 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004091 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010153 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | (-) 4522 | 0.004677 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005041 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005555 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.009685 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007309 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009905 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017722 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.016226 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014566 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004154 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005797 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.016226 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.006867 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010153 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | (-) 4998 | 0.004677 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005041 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004154 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005555 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.009685 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.007309 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.009905 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.014566 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.017722 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.010887 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013727 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004091 |
|
||
| 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004936 |
|
||
| 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004936 |
|
||
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004092 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004103 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004092 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004698 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004698 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004377 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008548 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006585 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004377 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008548 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007321 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006585 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.016357 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.017989 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.013350 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016695 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012918 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007201 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004503 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.016357 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.017989 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.013350 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016695 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009159 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.005480 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007321 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009159 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.005480 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012918 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007201 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004503 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.006323 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.006323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.198953
|
||
|
||
|
||
Printed all double excitations greater than 0.004087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3145 % / 1.1352 %
|
||
|
||
||T1||/||T2|| : 8.2450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.677564 |
|
||
| 7 6 | 1 1 | 24 | | 0.677564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.041621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.198545
|
||
|
||
|
||
Printed all double excitations greater than 0.024081
|
||
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= 1.044525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.840638 22.874928
|
||
2 1.044506 28.422448
|
||
|
||
Converged root to diff. 0.000019 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.147910344886839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6035 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2960 % / 97.1005 %
|
||
|
||
||T1||/||T2|| : 0.1635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.111973 |
|
||
| 7 6 | 1 1 | 24 | | 0.111973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.889962 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.259743 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.259743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.032271
|
||
|
||
|
||
Printed all double excitations greater than 0.197379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2599 % / 0.7826 %
|
||
|
||
||T1||/||T2|| : 9.7426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.231972 |
|
||
| 3 2 | 1 1 | 7 | | 0.231972 |
|
||
| 6 7 | 1 1 | 31 | | 0.662939 |
|
||
| 7 6 | 1 1 | 24 | | 0.662939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006111 |
|
||
| 8 2 6 1 | 1 1 1 1 | 38 1 | (-) 38 | 0.004330 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.005476 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.005238 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005666 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005125 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005075 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006111 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005125 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005075 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005666 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006902 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004613 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006141 |
|
||
| 3 5 1 6 | 1 4 1 1 | 1 41 | (-) 2161 | -0.004330 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.005476 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.005238 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006141 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006902 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | 0.004613 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004300 |
|
||
| 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | 0.004126 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005339 |
|
||
| 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.004286 |
|
||
| 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | 0.004126 |
|
||
| 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.004555 |
|
||
| 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.004555 |
|
||
| 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.004286 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005339 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.006865 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005794 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.010872 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013713 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004090 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010151 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | (-) 4522 | 0.004672 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005040 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005548 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.009676 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007303 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009897 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017706 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.016211 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014551 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004154 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005794 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.016211 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.006865 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010151 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | (-) 4998 | 0.004672 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005040 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004154 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005548 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.009676 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.007303 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.009897 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.014551 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.017706 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.010872 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013713 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004090 |
|
||
| 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004933 |
|
||
| 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004933 |
|
||
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004089 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004100 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004089 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004694 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004694 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004375 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008543 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006580 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004375 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008543 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007315 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006580 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.016344 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.017978 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.013343 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016688 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012907 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007198 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004503 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.016344 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.017978 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.013343 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016688 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009149 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.005477 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007315 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009149 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.005477 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012907 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007198 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004503 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.006314 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.006314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.004084
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.840638
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.847374 23.058229
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.847374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.847164 23.052510
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.847164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.847171 23.052686
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.345245495213305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2949 % / 96.9152 %
|
||
|
||
||T1||/||T2|| : 0.1694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.116040 |
|
||
| 7 6 | 1 1 | 24 | | 0.116040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.887640 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.260611 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.260611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.033406
|
||
|
||
|
||
Printed all double excitations greater than 0.197190
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.005095
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8284550846 22.5434096064
|
||
2 0.9128727511 24.8405311651
|
||
3 1.0035201175 27.3071714788
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.363961040753708
|
||
@@ 5 2 -198.279543374199449
|
||
@@ 5 3 -198.188896007836576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8943 %
|
||
|
||
Double Excitation Contribution : 4.1057 %
|
||
|
||
||T1||/||T2|| : 4.8329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.311997 |
|
||
| 3 7 | 1 1 | 63 | | 0.311997 |
|
||
| 5 1 | 1 2 | 15 | | 0.847914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.075860 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.043660 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.068720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.195851
|
||
|
||
Printed all double excitations greater than 0.040525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8086 %
|
||
|
||
Double Excitation Contribution : 4.1914 %
|
||
|
||
||T1||/||T2|| : 4.7810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.689076 |
|
||
| 3 7 | 1 1 | 63 | | -0.689076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.044201 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.044201 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.066730 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.066730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195764
|
||
|
||
Printed all double excitations greater than 0.040946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5212 %
|
||
|
||
Double Excitation Contribution : 5.4788 %
|
||
|
||
||T1||/||T2|| : 4.1536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.585365 |
|
||
| 3 7 | 1 1 | 63 | | 0.585365 |
|
||
| 5 1 | 1 2 | 15 | | -0.445258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.052937 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.052937 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059012 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.194444
|
||
|
||
Printed all double excitations greater than 0.046813
|
||
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= 1.003520
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.828456 22.543430
|
||
2 0.912871 24.840473
|
||
3 1.003518 27.307107
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.188898377876455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8943 %
|
||
|
||
Double Excitation Contribution : 4.1057 %
|
||
|
||
||T1||/||T2|| : 4.8329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.312007 |
|
||
| 3 7 | 1 1 | 63 | | 0.312007 |
|
||
| 5 1 | 1 2 | 15 | | 0.847907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.075860 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.043660 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.068719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.195851
|
||
|
||
Printed all double excitations greater than 0.040525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8086 %
|
||
|
||
Double Excitation Contribution : 4.1914 %
|
||
|
||
||T1||/||T2|| : 4.7810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.689076 |
|
||
| 3 7 | 1 1 | 63 | | -0.689076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.044201 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.044201 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.066730 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.066730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195764
|
||
|
||
Printed all double excitations greater than 0.040946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5212 %
|
||
|
||
Double Excitation Contribution : 5.4788 %
|
||
|
||
||T1||/||T2|| : 4.1536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.585364 |
|
||
| 3 7 | 1 1 | 63 | | 0.585364 |
|
||
| 5 1 | 1 2 | 15 | | -0.445261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.052937 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.052937 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059012 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.194444
|
||
|
||
Printed all double excitations greater than 0.046813
|
||
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= 0.912871
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.828528 22.545397
|
||
2 0.912806 24.838708
|
||
|
||
Converged root to diff. 0.000065 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.279610383470100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9067 %
|
||
|
||
Double Excitation Contribution : 4.0933 %
|
||
|
||
||T1||/||T2|| : 4.8405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.312554 |
|
||
| 3 7 | 1 1 | 63 | | 0.312554 |
|
||
| 5 1 | 1 2 | 15 | | 0.847607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.075690 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.043575 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.068587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.195864
|
||
|
||
Printed all double excitations greater than 0.040464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8295 %
|
||
|
||
Double Excitation Contribution : 4.1705 %
|
||
|
||
||T1||/||T2|| : 4.7935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.689157 |
|
||
| 3 7 | 1 1 | 63 | | -0.689157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.044082 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.044082 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.066541 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.066541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195785
|
||
|
||
Printed all double excitations greater than 0.040844
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.828528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.828593 22.547158
|
||
|
||
Converged root to diff. -0.000065 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.363823293497006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9174 %
|
||
|
||
Double Excitation Contribution : 4.0826 %
|
||
|
||
||T1||/||T2|| : 4.8471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.313082 |
|
||
| 3 7 | 1 1 | 63 | | 0.313082 |
|
||
| 5 1 | 1 2 | 15 | | 0.847302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.075538 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.043499 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.068467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.195875
|
||
|
||
Printed all double excitations greater than 0.040411
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
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= 0.888865
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6770879761 18.4245010609
|
||
2 0.8547817033 23.2597933454
|
||
3 0.8898754927 24.2147439299
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.515328149230299
|
||
@@ 5 2 -198.337634421957915
|
||
@@ 5 3 -198.302540632639165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2170 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1676 % / 0.6154 %
|
||
|
||
||T1||/||T2|| : 11.2570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.930709 |
|
||
| 5 1 | 2 2 | 16 | | -0.337751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003878 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.007838 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009934 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007189 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004238 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007150 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004833 |
|
||
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | 0.004064 |
|
||
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | 0.003735 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.010532 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.006362 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006205 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006205 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015553 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.011657 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.004346 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006893 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.004657 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | -0.003673 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.009692 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.009692 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.016029 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.008873 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004691 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004691 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.008397 |
|
||
| 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | 0.003865 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.004855 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.006994 |
|
||
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.004033 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007150 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010475 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.007613 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005421 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008442 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.010925 |
|
||
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.003909 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.004148 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004991 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003618 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005421 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004573 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008442 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.010925 |
|
||
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.003909 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.004148 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004991 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003618 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005075 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.004578 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005075 |
|
||
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003713 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.010067 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005449 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.003752 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.003902 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005449 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.003752 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.003902 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010067 |
|
||
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.003579 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.004940 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004078 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.003987 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010454 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014369 |
|
||
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.005213 |
|
||
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.003829 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.004940 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004078 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.003987 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010454 |
|
||
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.003829 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014369 |
|
||
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.005213 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008970 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.005730 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003840 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009342 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006906 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005036 |
|
||
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004124 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005912 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006055 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006935 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008630 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005600 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005224 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004740 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004740 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008970 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.005730 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003840 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009342 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006906 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005036 |
|
||
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004124 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005912 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006055 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006935 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008630 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005600 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004740 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005224 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199215
|
||
|
||
|
||
Printed all double excitations greater than 0.003539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8774 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3786 % / 0.7440 %
|
||
|
||
||T1||/||T2|| : 9.3849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.685400 |
|
||
| 3 7 | 1 1 | 63 | | 0.685400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.022413 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.022413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198874
|
||
|
||
|
||
Printed all double excitations greater than 0.021191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6397 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3397 % / 1.0205 %
|
||
|
||
||T1||/||T2|| : 8.5156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.696499 |
|
||
| 3 7 | 1 1 | 63 | | 0.696499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.024748 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.024748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198635
|
||
|
||
|
||
Printed all double excitations greater than 0.023326
|
||
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= 0.889875
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677088 18.424490
|
||
2 0.854784 23.259851
|
||
3 0.889878 24.214806
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.302538367672298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2170 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1676 % / 0.6154 %
|
||
|
||
||T1||/||T2|| : 11.2570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.930709 |
|
||
| 5 1 | 2 2 | 16 | | -0.337751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003878 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.007838 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009934 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007189 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004238 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007150 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004833 |
|
||
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | 0.004064 |
|
||
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | 0.003735 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.010532 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.006362 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006205 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006205 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015553 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.011657 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.004346 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006893 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.004657 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | -0.003673 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.009692 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.009692 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.016029 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.008873 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004691 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004691 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.008397 |
|
||
| 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | 0.003865 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.004855 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.006994 |
|
||
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.004033 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007150 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010475 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.007613 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005421 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008442 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.010925 |
|
||
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.003909 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.004148 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004991 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003618 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005421 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004573 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008442 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.010925 |
|
||
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.003909 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.004148 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004991 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003618 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005075 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.004578 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005075 |
|
||
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003713 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.010067 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005449 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.003752 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.003902 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005449 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.003752 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.003902 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010067 |
|
||
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.003579 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.004940 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004078 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.003987 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010454 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014369 |
|
||
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.005213 |
|
||
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.003829 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.004940 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004078 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.003987 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010454 |
|
||
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.003829 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014369 |
|
||
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.005213 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008970 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.005730 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003840 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009342 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006906 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005036 |
|
||
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004124 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005912 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006055 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006935 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008630 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005600 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005224 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004740 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004740 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008970 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.005730 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003840 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009342 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006906 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005036 |
|
||
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004124 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005912 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006055 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006935 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008630 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005600 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004740 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005224 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199215
|
||
|
||
|
||
Printed all double excitations greater than 0.003539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8774 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3786 % / 0.7440 %
|
||
|
||
||T1||/||T2|| : 9.3849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.685400 |
|
||
| 3 7 | 1 1 | 63 | | 0.685400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.022413 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.022413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198874
|
||
|
||
|
||
Printed all double excitations greater than 0.021191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6397 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3397 % / 1.0205 %
|
||
|
||
||T1||/||T2|| : 8.5156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.696499 |
|
||
| 3 7 | 1 1 | 63 | | 0.696499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.024748 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.024748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198635
|
||
|
||
|
||
Printed all double excitations greater than 0.023326
|
||
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= 0.854784
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677119 18.425333
|
||
2 0.854751 23.258959
|
||
|
||
Converged root to diff. 0.000033 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.337665091323800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1675 % / 0.6150 %
|
||
|
||
||T1||/||T2|| : 11.2604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.930718 |
|
||
| 5 1 | 2 2 | 16 | | -0.337731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003877 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.007836 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009929 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007188 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004237 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007148 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004832 |
|
||
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | 0.004063 |
|
||
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | 0.003734 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.010530 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.006361 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006202 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006202 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015545 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.011653 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.004341 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006892 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.004656 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | -0.003672 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.009687 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.009687 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.016024 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.008870 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004689 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004689 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.008395 |
|
||
| 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | 0.003866 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.004855 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.006994 |
|
||
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.004032 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007148 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010471 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.007611 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005420 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008437 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.010918 |
|
||
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.003909 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.004145 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004988 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003617 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005420 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004573 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008437 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.010918 |
|
||
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.003909 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.004145 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004988 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003617 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005075 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.004577 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005075 |
|
||
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003713 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.010062 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005447 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.003751 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.003901 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005447 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.003751 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.003901 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010063 |
|
||
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.003578 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.004938 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004078 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.003987 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010450 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014364 |
|
||
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.005212 |
|
||
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.003830 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.004938 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004078 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.003987 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010450 |
|
||
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.003830 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014364 |
|
||
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.005212 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008965 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.005728 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003838 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009337 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006901 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005034 |
|
||
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004122 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005909 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006053 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006931 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008626 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005598 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005223 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004738 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004738 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008965 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.005728 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003838 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009337 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006901 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005034 |
|
||
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004122 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005909 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006053 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006931 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008626 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005598 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004738 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005223 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199216
|
||
|
||
|
||
Printed all double excitations greater than 0.003538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3781 % / 0.7431 %
|
||
|
||
||T1||/||T2|| : 9.3909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.685409 |
|
||
| 3 7 | 1 1 | 63 | | 0.685409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.022398 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.022398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198876
|
||
|
||
|
||
Printed all double excitations greater than 0.021178
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.677119
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677276 18.429627
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.677276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677276 18.429625
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.515139850182607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1669 % / 0.6127 %
|
||
|
||
||T1||/||T2|| : 11.2812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.930779 |
|
||
| 5 1 | 2 2 | 16 | | -0.337597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003875 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.007819 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009905 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007185 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004232 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007138 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004823 |
|
||
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | 0.004059 |
|
||
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | 0.003730 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.010520 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.006357 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006191 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006191 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015485 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.011632 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.004333 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006888 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.004658 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | -0.003667 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.009656 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.009656 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.015995 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.008848 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004678 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004678 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.008382 |
|
||
| 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | 0.003864 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.004850 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.006991 |
|
||
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.004029 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007138 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010453 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.007600 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005413 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008402 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.010877 |
|
||
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.003907 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.004133 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004975 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003613 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005413 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004568 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008402 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.010877 |
|
||
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.003907 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.004133 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004975 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003613 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005073 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.004575 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005073 |
|
||
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003714 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.010032 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005442 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.003748 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.003893 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005442 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.003748 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.003893 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010048 |
|
||
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.003574 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.004922 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004080 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.003985 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010418 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014340 |
|
||
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.005202 |
|
||
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.003825 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.004922 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004080 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.003985 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010418 |
|
||
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.003825 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014340 |
|
||
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.005202 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008930 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.005713 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003832 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009302 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006875 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005023 |
|
||
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004116 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005874 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006025 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006905 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008614 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005590 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005196 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004720 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004720 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008930 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.005713 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003832 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009302 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006875 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005023 |
|
||
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004116 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005874 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006025 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006905 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008614 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005590 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004720 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005196 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199219
|
||
|
||
|
||
Printed all double excitations greater than 0.003532
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 0.982386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7227596240 19.6672898198
|
||
2 0.7882585312 21.4496057493
|
||
3 0.9828362094 26.7443337103
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.469656501316166
|
||
@@ 6 2 -198.404157594104049
|
||
@@ 6 3 -198.209579915872240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6518 %
|
||
|
||
Double Excitation Contribution : 8.3482 %
|
||
|
||
||T1||/||T2|| : 3.3134
|
||
|
||
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 | 15 | | 0.907949 |
|
||
| 5 2 | 2 1 | 16 | | -0.279207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.095353 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.162235 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.071471 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.063307 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.087758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.191470
|
||
|
||
Printed all double excitations greater than 0.057787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4501 %
|
||
|
||
Double Excitation Contribution : 4.5499 %
|
||
|
||
||T1||/||T2|| : 4.5802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.964286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.062128 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.054415 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.057333 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.052626 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.044734 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.064626 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.047937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.195397
|
||
|
||
Printed all double excitations greater than 0.042661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0014 %
|
||
|
||
Double Excitation Contribution : 4.9986 %
|
||
|
||
||T1||/||T2|| : 4.3595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.956403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.054772 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.054359 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.050502 |
|
||
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.045690 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.052037 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.063135 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.048880 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.049736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.194937
|
||
|
||
Printed all double excitations greater than 0.044715
|
||
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= 0.982836
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.722759 19.667280
|
||
2 0.788259 21.449627
|
||
3 0.982837 26.744350
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.209579320832461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6518 %
|
||
|
||
Double Excitation Contribution : 8.3482 %
|
||
|
||
||T1||/||T2|| : 3.3134
|
||
|
||
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 | 15 | | 0.907949 |
|
||
| 5 2 | 2 1 | 16 | | -0.279207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.095353 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.162235 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.071471 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.063307 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.087758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.191470
|
||
|
||
Printed all double excitations greater than 0.057787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4501 %
|
||
|
||
Double Excitation Contribution : 4.5499 %
|
||
|
||
||T1||/||T2|| : 4.5802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.964286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.062128 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.054415 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.057333 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.052626 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.044734 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.064626 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.047937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.195397
|
||
|
||
Printed all double excitations greater than 0.042661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0014 %
|
||
|
||
Double Excitation Contribution : 4.9986 %
|
||
|
||
||T1||/||T2|| : 4.3595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.956403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.054772 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.054359 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.050502 |
|
||
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.045690 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.052037 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.063135 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.048880 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.049736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.194937
|
||
|
||
Printed all double excitations greater than 0.044715
|
||
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= 0.788259
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.722971 19.673042
|
||
2 0.788066 21.444377
|
||
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= 0.788066
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.722971 19.673046
|
||
2 0.788066 21.444369
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.404350047889210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7435 %
|
||
|
||
Double Excitation Contribution : 8.2565 %
|
||
|
||
||T1||/||T2|| : 3.3334
|
||
|
||
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 | 15 | | 0.908486 |
|
||
| 5 2 | 2 1 | 16 | | -0.279046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.094874 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.160846 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.071319 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.062864 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.087069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.191566
|
||
|
||
Printed all double excitations greater than 0.057468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4934 %
|
||
|
||
Double Excitation Contribution : 4.5066 %
|
||
|
||
||T1||/||T2|| : 4.6032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.964487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.061760 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.054225 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.056959 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.052260 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.044371 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.064187 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.047532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.195441
|
||
|
||
Printed all double excitations greater than 0.042458
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.722971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.723039 19.674889
|
||
|
||
Converged root to diff. -0.000068 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.469377241330989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7725 %
|
||
|
||
Double Excitation Contribution : 8.2275 %
|
||
|
||
||T1||/||T2|| : 3.3398
|
||
|
||
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 | 15 | | 0.908656 |
|
||
| 5 2 | 2 1 | 16 | | -0.279003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.094713 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.160402 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.071268 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.062724 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.086860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.191596
|
||
|
||
Printed all double excitations greater than 0.057367
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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= 0.972546
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6770494516 18.4234527576
|
||
2 0.7689124608 20.9231723953
|
||
3 0.9737761859 26.4977979282
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.515366673669718
|
||
@@ 6 2 -198.423503664478574
|
||
@@ 6 3 -198.218639939432961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2157 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2548 % / 1.5295 %
|
||
|
||
||T1||/||T2|| : 7.4193
|
||
|
||
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 | 15 | | 0.936469 |
|
||
| 5 2 | 2 1 | 16 | | -0.303669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.044463 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.061448 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.030565 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198208
|
||
|
||
|
||
Printed all double excitations greater than 0.026715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4006 % / 1.0069 %
|
||
|
||
||T1||/||T2|| : 8.3695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.980833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.031597 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.026709 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.028796 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.028402 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028159 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.024645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198588
|
||
|
||
|
||
Printed all double excitations greater than 0.023728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3701 % / 1.1585 %
|
||
|
||
||T1||/||T2|| : 8.0263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.971612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.026963 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.026989 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.024790 |
|
||
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.028372 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.029359 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.024879 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.026846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198466
|
||
|
||
|
||
Printed all double excitations greater than 0.024727
|
||
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= 0.973776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677051 18.423482
|
||
2 0.768916 20.923273
|
||
3 0.973780 26.497888
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.218636620022977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2157 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2548 % / 1.5295 %
|
||
|
||
||T1||/||T2|| : 7.4193
|
||
|
||
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 | 15 | | 0.936469 |
|
||
| 5 2 | 2 1 | 16 | | -0.303670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.044463 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.061448 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.030565 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198208
|
||
|
||
|
||
Printed all double excitations greater than 0.026715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4006 % / 1.0069 %
|
||
|
||
||T1||/||T2|| : 8.3695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.980833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.031597 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.026709 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.028796 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.028402 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028159 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.024645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198588
|
||
|
||
|
||
Printed all double excitations greater than 0.023728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3701 % / 1.1585 %
|
||
|
||
||T1||/||T2|| : 8.0263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.971612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.026963 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.026989 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.024790 |
|
||
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.028372 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.029359 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.024879 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.026846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198466
|
||
|
||
|
||
Printed all double excitations greater than 0.024727
|
||
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= 0.768916
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677211 18.427858
|
||
2 0.768691 20.917141
|
||
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= 0.768691
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677211 18.427853
|
||
2 0.768690 20.917125
|
||
|
||
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 -198.423725918525179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2531 % / 1.5109 %
|
||
|
||
||T1||/||T2|| : 7.4626
|
||
|
||
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 | 15 | | 0.936649 |
|
||
| 5 2 | 2 1 | 16 | | -0.303290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.044211 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.060798 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.030271 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198228
|
||
|
||
|
||
Printed all double excitations greater than 0.026563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6071 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3964 % / 0.9965 %
|
||
|
||
||T1||/||T2|| : 8.4138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.980889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.031413 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.026611 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.028609 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.028189 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.027936 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.024433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198602
|
||
|
||
|
||
Printed all double excitations greater than 0.023604
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.677211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677284 18.429845
|
||
|
||
Converged root to diff. -0.000073 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.515131771823576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2446 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2523 % / 1.5030 %
|
||
|
||
||T1||/||T2|| : 7.4812
|
||
|
||
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 | 15 | | 0.936732 |
|
||
| 5 2 | 2 1 | 16 | | -0.303152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.044097 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.060520 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.030156 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198237
|
||
|
||
|
||
Printed all double excitations greater than 0.026498
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 0.982386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7227596240 19.6672898198
|
||
2 0.7882585312 21.4496057493
|
||
3 0.9828362094 26.7443337103
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.469656501316166
|
||
@@ 7 2 -198.404157594104049
|
||
@@ 7 3 -198.209579915872240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6518 %
|
||
|
||
Double Excitation Contribution : 8.3482 %
|
||
|
||
||T1||/||T2|| : 3.3134
|
||
|
||
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 | 18 | | 0.907949 |
|
||
| 5 3 | 2 1 | 19 | | -0.279207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.095353 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.071471 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.162235 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.063307 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.087758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.191470
|
||
|
||
Printed all double excitations greater than 0.057787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4501 %
|
||
|
||
Double Excitation Contribution : 4.5499 %
|
||
|
||
||T1||/||T2|| : 4.5802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.964286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.062128 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.054415 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.057333 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.044734 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.052626 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.047937 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.064626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.195397
|
||
|
||
Printed all double excitations greater than 0.042661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0014 %
|
||
|
||
Double Excitation Contribution : 4.9986 %
|
||
|
||
||T1||/||T2|| : 4.3595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.956403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.054772 |
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.050502 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.054359 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.052037 |
|
||
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.045690 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.049736 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.048880 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.063135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.194937
|
||
|
||
Printed all double excitations greater than 0.044715
|
||
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= 0.982836
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.722759 19.667280
|
||
2 0.788259 21.449627
|
||
3 0.982837 26.744350
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.209579320832461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6518 %
|
||
|
||
Double Excitation Contribution : 8.3482 %
|
||
|
||
||T1||/||T2|| : 3.3134
|
||
|
||
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 | 18 | | 0.907949 |
|
||
| 5 3 | 2 1 | 19 | | -0.279207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.095353 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.071471 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.162235 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.063307 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.087758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.191470
|
||
|
||
Printed all double excitations greater than 0.057787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4501 %
|
||
|
||
Double Excitation Contribution : 4.5499 %
|
||
|
||
||T1||/||T2|| : 4.5802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.964286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.062128 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.054415 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.057333 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.044734 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.052626 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.047937 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.064626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.195397
|
||
|
||
Printed all double excitations greater than 0.042661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0014 %
|
||
|
||
Double Excitation Contribution : 4.9986 %
|
||
|
||
||T1||/||T2|| : 4.3595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.956403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.054772 |
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.050502 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.054359 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.052037 |
|
||
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.045690 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.049736 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.048880 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.063135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.194937
|
||
|
||
Printed all double excitations greater than 0.044715
|
||
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= 0.788259
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.722971 19.673042
|
||
2 0.788066 21.444377
|
||
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= 0.788066
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.722971 19.673046
|
||
2 0.788066 21.444369
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.404350047889210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7435 %
|
||
|
||
Double Excitation Contribution : 8.2565 %
|
||
|
||
||T1||/||T2|| : 3.3334
|
||
|
||
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 | 18 | | 0.908486 |
|
||
| 5 3 | 2 1 | 19 | | -0.279046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.094874 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.071319 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.160846 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.062864 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.087069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.191566
|
||
|
||
Printed all double excitations greater than 0.057468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4934 %
|
||
|
||
Double Excitation Contribution : 4.5066 %
|
||
|
||
||T1||/||T2|| : 4.6032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.964487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.061760 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.054225 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.056959 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.044371 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.052260 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.047532 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.064187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.195441
|
||
|
||
Printed all double excitations greater than 0.042458
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.722971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.723039 19.674889
|
||
|
||
Converged root to diff. -0.000068 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.469377241330989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7725 %
|
||
|
||
Double Excitation Contribution : 8.2275 %
|
||
|
||
||T1||/||T2|| : 3.3398
|
||
|
||
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 | 18 | | 0.908656 |
|
||
| 5 3 | 2 1 | 19 | | -0.279003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.094713 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.071268 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.160402 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.062724 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.086860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.191596
|
||
|
||
Printed all double excitations greater than 0.057367
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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= 0.972546
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6770494516 18.4234527576
|
||
2 0.7689124608 20.9231723953
|
||
3 0.9737761859 26.4977979282
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.515366673669718
|
||
@@ 7 2 -198.423503664478574
|
||
@@ 7 3 -198.218639939432961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2157 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2548 % / 1.5295 %
|
||
|
||
||T1||/||T2|| : 7.4193
|
||
|
||
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 | 18 | | 0.936469 |
|
||
| 5 3 | 2 1 | 19 | | -0.303669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.044463 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.061448 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039828 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.030565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198208
|
||
|
||
|
||
Printed all double excitations greater than 0.026715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4006 % / 1.0069 %
|
||
|
||
||T1||/||T2|| : 8.3695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.980833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.031597 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.026709 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.028796 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.028402 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.024645 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198588
|
||
|
||
|
||
Printed all double excitations greater than 0.023728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3701 % / 1.1585 %
|
||
|
||
||T1||/||T2|| : 8.0263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.971612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.026963 |
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.024790 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.026989 |
|
||
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.028372 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.026846 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.024879 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.029359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198466
|
||
|
||
|
||
Printed all double excitations greater than 0.024727
|
||
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= 0.973776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677051 18.423482
|
||
2 0.768916 20.923273
|
||
3 0.973780 26.497888
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.218636620022977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2157 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2548 % / 1.5295 %
|
||
|
||
||T1||/||T2|| : 7.4193
|
||
|
||
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 | 18 | | 0.936469 |
|
||
| 5 3 | 2 1 | 19 | | -0.303670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.044463 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.061448 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039828 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.030565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198208
|
||
|
||
|
||
Printed all double excitations greater than 0.026715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4006 % / 1.0069 %
|
||
|
||
||T1||/||T2|| : 8.3695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.980833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.031597 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.026709 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.028796 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.028402 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.024645 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198588
|
||
|
||
|
||
Printed all double excitations greater than 0.023728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3701 % / 1.1585 %
|
||
|
||
||T1||/||T2|| : 8.0263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.971612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.026963 |
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.024790 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.026989 |
|
||
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.028372 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.026846 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.024879 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.029359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198466
|
||
|
||
|
||
Printed all double excitations greater than 0.024727
|
||
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= 0.768916
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677211 18.427858
|
||
2 0.768691 20.917141
|
||
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= 0.768691
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677211 18.427853
|
||
2 0.768690 20.917125
|
||
|
||
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 -198.423725918525179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2531 % / 1.5109 %
|
||
|
||
||T1||/||T2|| : 7.4626
|
||
|
||
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 | 18 | | 0.936649 |
|
||
| 5 3 | 2 1 | 19 | | -0.303290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.044211 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.060798 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039476 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.030271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198228
|
||
|
||
|
||
Printed all double excitations greater than 0.026563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6071 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3964 % / 0.9965 %
|
||
|
||
||T1||/||T2|| : 8.4138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.980889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.031413 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.026611 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.028609 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.028189 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.024433 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.027936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198602
|
||
|
||
|
||
Printed all double excitations greater than 0.023604
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.677211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677284 18.429845
|
||
|
||
Converged root to diff. -0.000073 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.515131771823576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2446 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2523 % / 1.5030 %
|
||
|
||
||T1||/||T2|| : 7.4812
|
||
|
||
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 | 18 | | 0.936732 |
|
||
| 5 3 | 2 1 | 19 | | -0.303152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.044097 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.060520 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039331 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.030156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198237
|
||
|
||
|
||
Printed all double excitations greater than 0.026498
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.208925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9126439981 24.8343064786
|
||
2 0.9130461474 24.8452495191
|
||
3 1.0669265065 29.0325470928
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.279772127226522
|
||
@@ 8 2 -198.279369977873841
|
||
@@ 8 3 -198.125489618779369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3423 %
|
||
|
||
Double Excitation Contribution : 4.6577 %
|
||
|
||
||T1||/||T2|| : 4.5243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.687163 |
|
||
| 3 6 | 1 1 | 24 | | -0.687163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.044459 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044459 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.054522 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.054522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.195287
|
||
|
||
Printed all double excitations greater than 0.043164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7577 %
|
||
|
||
Double Excitation Contribution : 4.2423 %
|
||
|
||
||T1||/||T2|| : 4.7510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.688882 |
|
||
| 3 6 | 1 1 | 24 | | 0.688882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.044475 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.195712
|
||
|
||
Printed all double excitations greater than 0.041194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1459 %
|
||
|
||
Double Excitation Contribution : 98.8541 %
|
||
|
||
||T1||/||T2|| : 0.1077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.063814 |
|
||
| 3 6 | 1 1 | 24 | | -0.063814 |
|
||
| 6 3 | 1 1 | 14 | | 0.039352 |
|
||
| 7 2 | 1 1 | 7 | | -0.039352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.642147 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.642147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9143
|
||
|
||
Printed all single excitations greater than 0.021409
|
||
|
||
Printed all double excitations greater than 0.198851
|
||
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= 1.066927
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.912533 24.831297
|
||
2 0.912922 24.841871
|
||
3 1.070063 29.117892
|
||
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= 1.070063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.912538 24.831412
|
||
2 0.912926 24.841992
|
||
3 1.069995 29.116058
|
||
|
||
Converged root to diff. 0.000067 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.122420666676078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4029 %
|
||
|
||
Double Excitation Contribution : 4.5971 %
|
||
|
||
||T1||/||T2|| : 4.5555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.687385 |
|
||
| 3 6 | 1 1 | 24 | | -0.687385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.044269 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044269 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.053326 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.053326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.195349
|
||
|
||
Printed all double excitations greater than 0.042882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7937 %
|
||
|
||
Double Excitation Contribution : 4.2063 %
|
||
|
||
||T1||/||T2|| : 4.7722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.689020 |
|
||
| 3 6 | 1 1 | 24 | | 0.689020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.044281 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195749
|
||
|
||
Printed all double excitations greater than 0.041019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1214 %
|
||
|
||
Double Excitation Contribution : 98.8786 %
|
||
|
||
||T1||/||T2|| : 0.1065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.062663 |
|
||
| 3 6 | 1 1 | 24 | | -0.062663 |
|
||
| 6 3 | 1 1 | 14 | | 0.039642 |
|
||
| 7 2 | 1 1 | 7 | | -0.039642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.642023 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.642023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9140
|
||
|
||
Printed all single excitations greater than 0.021180
|
||
|
||
Printed all double excitations greater than 0.198875
|
||
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= 0.912926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.912429 24.828463
|
||
2 0.912805 24.838692
|
||
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= 0.912805
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.912429 24.828458
|
||
2 0.912805 24.838688
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.279611126301461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4632 %
|
||
|
||
Double Excitation Contribution : 4.5368 %
|
||
|
||
||T1||/||T2|| : 4.5871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.687607 |
|
||
| 3 6 | 1 1 | 24 | | -0.687607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.044087 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044087 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.052103 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.052103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.195411
|
||
|
||
Printed all double excitations greater than 0.042600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8295 %
|
||
|
||
Double Excitation Contribution : 4.1705 %
|
||
|
||
||T1||/||T2|| : 4.7935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.689157 |
|
||
| 3 6 | 1 1 | 24 | | 0.689157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.044086 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.195785
|
||
|
||
Printed all double excitations greater than 0.040844
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.912429
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.912429 24.828445
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.279987523820438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4632 %
|
||
|
||
Double Excitation Contribution : 4.5368 %
|
||
|
||
||T1||/||T2|| : 4.5871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.687607 |
|
||
| 3 6 | 1 1 | 24 | | -0.687607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.044087 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044087 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.052103 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.052103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.195411
|
||
|
||
Printed all double excitations greater than 0.042600
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.213217
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8901519106 24.2222656448
|
||
2 0.9138837067 24.8680406658
|
||
3 1.0717598935 29.1640702421
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.302264214694105
|
||
@@ 8 2 -198.278532418618511
|
||
@@ 8 3 -198.120656231832442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3455 % / 1.0461 %
|
||
|
||
||T1||/||T2|| : 8.4180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.696377 |
|
||
| 3 6 | 1 1 | 24 | | 0.696377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.010422 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010422 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019329 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019329 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005524 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.004888 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005524 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004888 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.022291 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022291 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.009612 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.010824 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.009612 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.010824 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008868 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006535 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006535 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008868 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007141 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007141 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.012742 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008351 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014149 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008407 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006204 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006946 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008351 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012742 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005063 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005063 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006204 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006946 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006812 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008407 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005588 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004903 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.020376 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015977 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.022708 |
|
||
| 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.008781 |
|
||
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.009545 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006386 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005727 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006261 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005514 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006312 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.008453 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005588 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004959 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005601 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007728 |
|
||
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | -0.004976 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005816 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.008041 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005087 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | -0.007726 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | 0.005711 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005588 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004903 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020376 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015977 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.022708 |
|
||
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.009545 |
|
||
| 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.008781 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006386 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006261 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005514 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005727 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008453 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005588 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004959 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006312 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007728 |
|
||
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | -0.004976 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005816 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005601 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.008041 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005087 |
|
||
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | -0.005711 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006812 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006338 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013322 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006846 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.005412 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004974 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005156 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009287 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006778 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007889 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018937 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015719 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014149 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.015517 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005093 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006338 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015719 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006846 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005412 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004974 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005156 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009287 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006778 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007889 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005093 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015517 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018937 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198604
|
||
|
||
|
||
Printed all double excitations greater than 0.004719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4121 % / 1.0682 %
|
||
|
||
||T1||/||T2|| : 8.1581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.698281 |
|
||
| 3 6 | 1 1 | 24 | | -0.698281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.010262 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010262 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.019596 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019596 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006141 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.005667 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006141 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005667 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.022644 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022644 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.010298 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.011987 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.010298 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.011987 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.009246 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006738 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006738 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009246 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007726 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007726 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.015788 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.009879 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015275 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005345 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.008588 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006823 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006805 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.009879 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.005038 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.005038 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.015788 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005228 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005228 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.006823 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006805 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006978 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008588 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | -0.005322 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | 0.004910 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.020503 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.016003 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.010842 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006653 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005787 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006403 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005787 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005184 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.009376 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005935 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.005184 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005721 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.007020 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005721 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.017644 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.013123 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.010621 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.009779 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.008296 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.008820 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005322 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004910 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020503 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016003 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.010842 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006653 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006403 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005787 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005787 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.009376 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005935 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005184 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.005184 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007020 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005721 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005721 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.013123 |
|
||
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.008820 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.009779 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.006978 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.006369 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.013247 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.006923 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.005511 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005093 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.005107 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.009563 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006681 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007805 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.019543 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.019156 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.015275 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.015801 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005345 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005178 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006369 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.019156 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006923 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005511 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005093 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005107 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009563 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006681 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007805 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005178 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015801 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019543 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.198514
|
||
|
||
|
||
Printed all double excitations greater than 0.004867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4596 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2779 % / 96.2625 %
|
||
|
||
||T1||/||T2|| : 0.1893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.098358 |
|
||
| 3 6 | 1 1 | 24 | | 0.098358 |
|
||
| 6 3 | 1 1 | 14 | | 0.084345 |
|
||
| 7 2 | 1 1 | 7 | | 0.084345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.633629 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.633629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9146
|
||
|
||
|
||
Printed all single excitations greater than 0.037200
|
||
|
||
|
||
Printed all double excitations greater than 0.196510
|
||
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= 1.071760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.890020 24.218668
|
||
2 0.913767 24.864856
|
||
3 1.074870 29.248692
|
||
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= 1.074870
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.890027 24.218872
|
||
2 0.913775 24.865082
|
||
3 1.074804 29.246904
|
||
|
||
Converged root to diff. 0.000066 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.117612158348521
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||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6227 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3429 % / 1.0344 %
|
||
|
||
||T1||/||T2|| : 8.4621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.696435 |
|
||
| 3 6 | 1 1 | 24 | | 0.696435 |
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||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.010406 |
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||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010406 |
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||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019282 |
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||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019282 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005502 |
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||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.004868 |
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||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005502 |
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||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004868 |
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||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.022195 |
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||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022195 |
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||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.009539 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.010754 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.009539 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.010754 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008844 |
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||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006514 |
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||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006514 |
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||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008844 |
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||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007120 |
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||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007120 |
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||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.012673 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008298 |
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||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014032 |
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||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008395 |
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||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006192 |
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||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006932 |
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||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008298 |
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||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012673 |
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||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005064 |
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||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005064 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006192 |
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||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006932 |
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||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006808 |
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||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008395 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005581 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004893 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.020276 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015931 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.022283 |
|
||
| 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.008647 |
|
||
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.009412 |
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||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006379 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005719 |
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||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006238 |
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||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005506 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006305 |
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||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.008414 |
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||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005554 |
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||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004952 |
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||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005590 |
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||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007672 |
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||
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | -0.004947 |
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||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005804 |
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||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.007916 |
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||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005038 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | -0.007713 |
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||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | 0.005702 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005581 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004893 |
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||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020276 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015931 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.022283 |
|
||
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.009412 |
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| 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.008647 |
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| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006379 |
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||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006238 |
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| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005506 |
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||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005719 |
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||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008414 |
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| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005554 |
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||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004952 |
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| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006305 |
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| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007672 |
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| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | -0.004947 |
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| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005804 |
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| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005590 |
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| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.007916 |
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||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005038 |
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| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | -0.005702 |
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| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006808 |
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| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006321 |
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| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013235 |
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| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006848 |
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||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.005383 |
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||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004968 |
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||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005116 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009235 |
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||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006760 |
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||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007865 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018836 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015630 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014032 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.015424 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005096 |
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||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006321 |
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||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015630 |
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| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006848 |
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| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005383 |
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| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004968 |
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| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005116 |
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| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009235 |
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| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006760 |
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| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007865 |
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| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005096 |
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| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015424 |
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| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018836 |
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| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013235 |
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+=============================================================================+
|
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|
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|
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Norm of Printed Amplitude Vector : 0.9904
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|
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|
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Printed all single excitations greater than 0.198618
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|
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|
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Printed all double excitations greater than 0.004694
|
||
|
||
|
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Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4073 % / 1.0576 %
|
||
|
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||T1||/||T2|| : 8.2014
|
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|
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Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.698344 |
|
||
| 3 6 | 1 1 | 24 | | -0.698344 |
|
||
+-----------------------------------------------------------------------------+
|
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| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.010252 |
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| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010252 |
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||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.019541 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019541 |
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| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006117 |
|
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| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.005644 |
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||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006117 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005644 |
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| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.022537 |
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| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022537 |
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| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.010226 |
|
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| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.011912 |
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| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.010226 |
|
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| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.011912 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.009224 |
|
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| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006719 |
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| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006719 |
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| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009224 |
|
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| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007703 |
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| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007703 |
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| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.015712 |
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| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.009820 |
|
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| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015151 |
|
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| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005346 |
|
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| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.008573 |
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| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006808 |
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| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006792 |
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| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.009820 |
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| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.005026 |
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| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.005026 |
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| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.015712 |
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| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005229 |
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| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005229 |
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| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.006808 |
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| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006792 |
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| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006972 |
|
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| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008573 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | -0.005318 |
|
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| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | 0.004900 |
|
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| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.020400 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.015953 |
|
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| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.010559 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006645 |
|
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| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005779 |
|
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| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006378 |
|
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| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005779 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005178 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.009323 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005900 |
|
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| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.005178 |
|
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| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005716 |
|
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| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.006955 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005716 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.017231 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.012858 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.010469 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.009675 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.008175 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.008722 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005318 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004900 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020400 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015953 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.010559 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006645 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006378 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005779 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005779 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.009323 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005900 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005178 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.005178 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006955 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005716 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005716 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.012858 |
|
||
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.008722 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.009675 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.006972 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.006352 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.013168 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.006918 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.005485 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005085 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.005065 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.009509 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006665 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007782 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.019437 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.019061 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.015151 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.015708 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005346 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005180 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006352 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.019061 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006918 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005485 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005085 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005065 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009509 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006665 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007782 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005180 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015708 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019437 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.198530
|
||
|
||
|
||
Printed all double excitations greater than 0.004841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4255 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2776 % / 96.2969 %
|
||
|
||
||T1||/||T2|| : 0.1883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.096808 |
|
||
| 3 6 | 1 1 | 24 | | 0.096808 |
|
||
| 6 3 | 1 1 | 14 | | 0.085114 |
|
||
| 7 2 | 1 1 | 7 | | 0.085114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.633541 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.633541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9143
|
||
|
||
|
||
Printed all single excitations greater than 0.037016
|
||
|
||
|
||
Printed all double excitations greater than 0.196545
|
||
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= 0.913775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.889895 24.215278
|
||
2 0.913653 24.861771
|
||
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= 0.913653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.889895 24.215270
|
||
2 0.913653 24.861763
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.278763103843005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3401 % / 1.0226 %
|
||
|
||
||T1||/||T2|| : 8.5078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.696489 |
|
||
| 3 6 | 1 1 | 24 | | 0.696489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.010385 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010385 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019231 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019231 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005473 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.004842 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005473 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004842 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.022099 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022099 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.009462 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.010680 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.009462 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.010680 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008817 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006490 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006490 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008817 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007096 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007096 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.012604 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008244 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.013920 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008377 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006176 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006914 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008244 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012604 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005067 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005067 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006176 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006914 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006799 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008377 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005569 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004882 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.020178 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015882 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.021885 |
|
||
| 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.008530 |
|
||
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.009279 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006371 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005710 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006211 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005497 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006297 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.008381 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005522 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004945 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005579 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007611 |
|
||
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | -0.004925 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005791 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.007682 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.004940 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | -0.007698 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | 0.005692 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005569 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004882 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020178 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015882 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.021885 |
|
||
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.009279 |
|
||
| 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.008530 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006371 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006211 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005497 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005710 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008381 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005522 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004945 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006297 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007611 |
|
||
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | -0.004925 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005791 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005579 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.007682 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.004940 |
|
||
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | -0.005692 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006799 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006300 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013151 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006851 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.005352 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004961 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005078 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009185 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006739 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007838 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018740 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015544 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.013920 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.015336 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005097 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006300 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015544 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006851 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005352 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004961 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005078 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009185 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006739 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007838 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005097 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015336 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018740 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198633
|
||
|
||
|
||
Printed all double excitations greater than 0.004669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4026 % / 1.0468 %
|
||
|
||
||T1||/||T2|| : 8.2459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.698408 |
|
||
| 3 6 | 1 1 | 24 | | -0.698408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.010238 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010238 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.019487 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019487 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006094 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.005622 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006094 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005622 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.022433 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022433 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.010152 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.011837 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.010152 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.011837 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.009199 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006697 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006697 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009199 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007678 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007678 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.015634 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.009755 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015024 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005348 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.008557 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006793 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006780 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.009755 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.005012 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.005012 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.015634 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005230 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005230 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.006793 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006780 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006965 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008557 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | -0.005313 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | 0.004889 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.020297 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.015903 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.010286 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006636 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005770 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006351 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005770 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005171 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.009272 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005862 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.005171 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005709 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.006894 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005709 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.016849 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.012548 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.010323 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.009547 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.008061 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.008620 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005313 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004889 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020297 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015903 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.010286 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006636 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006351 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005770 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005770 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.009272 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005862 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005171 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.005171 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006894 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005709 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005709 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.012548 |
|
||
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.008620 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.009547 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.006965 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.006334 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.013081 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.006921 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.005454 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005078 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.005021 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.009453 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006645 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007755 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.019332 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.018960 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.015024 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.015612 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005348 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005182 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006334 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.018960 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006921 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005454 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005078 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005021 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009453 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006645 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007755 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005182 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015612 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019332 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.198545
|
||
|
||
|
||
Printed all double excitations greater than 0.004816
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.889895
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.889876 24.214759
|
||
|
||
Converged root to diff. 0.000019 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.302540061715035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3398 % / 1.0216 %
|
||
|
||
||T1||/||T2|| : 8.5121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.696498 |
|
||
| 3 6 | 1 1 | 24 | | 0.696498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.010382 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010382 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019224 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019224 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005470 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.004839 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005470 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004839 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.022087 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022087 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.009453 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.010670 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.009453 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.010670 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008813 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006486 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006486 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008813 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007093 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007093 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.012594 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008237 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.013904 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008374 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006174 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006912 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008237 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012594 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005066 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005066 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006174 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006912 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006798 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008374 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005568 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004880 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.020165 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015875 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.021871 |
|
||
| 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.008526 |
|
||
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.009275 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006369 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005708 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006207 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005495 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006296 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.008377 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005518 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004944 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005577 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007606 |
|
||
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | -0.004921 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005789 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.007682 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.004940 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | -0.007696 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | 0.005691 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005568 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004880 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020165 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015875 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.021871 |
|
||
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.009275 |
|
||
| 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.008526 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006369 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006207 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005495 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005708 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008377 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005518 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004944 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006296 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007606 |
|
||
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | -0.004921 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005789 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005577 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.007682 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.004940 |
|
||
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | -0.005691 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006798 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006298 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013139 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006851 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.005348 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004960 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005073 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009178 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006735 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007834 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018727 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015531 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.013904 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.015324 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005097 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006298 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015531 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006851 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005348 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004960 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005073 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009178 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006735 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007834 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005097 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015324 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018727 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198634
|
||
|
||
|
||
Printed all double excitations greater than 0.004667
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.6809809151
|
||
Total MP2 energy: -199.1737992840
|
||
Total CC2 energy: -199.1771402123
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0717698 | 29.16434 | 235226.274 | 97.20 |
|
||
| ^1Ag | 2 | 1.1272379 | 30.67370 | 247400.122 | 96.31 |
|
||
| ^1Ag | 3 | 1.1529146 | 31.37240 | 253035.502 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9902445 | 26.94592 | 217333.543 | 99.33 |
|
||
| ^3Ag | 2 | 1.0422686 | 28.36157 | 228751.521 | 99.09 |
|
||
| ^3Ag | 3 | 1.1024214 | 29.99841 | 241953.528 | 99.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4325096 | 11.76918 | 94924.883 | 97.38 |
|
||
| ^1B3u | 2 | 0.8901992 | 24.22355 | 195376.146 | 96.16 |
|
||
| ^1B3u | 3 | 1.1011214 | 29.96304 | 241668.218 | 95.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3721327 | 10.12625 | 81673.686 | 99.16 |
|
||
| ^3B3u | 2 | 0.8680872 | 23.62186 | 190523.126 | 98.73 |
|
||
| ^3B3u | 3 | 1.0700990 | 29.11887 | 234859.578 | 98.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4325096 | 11.76918 | 94924.883 | 97.38 |
|
||
| ^1B2u | 2 | 0.8901992 | 24.22355 | 195376.146 | 96.16 |
|
||
| ^1B2u | 3 | 1.1011214 | 29.96304 | 241668.218 | 95.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3721327 | 10.12625 | 81673.686 | 99.16 |
|
||
| ^3B2u | 2 | 0.8680872 | 23.62186 | 190523.126 | 98.73 |
|
||
| ^3B2u | 3 | 1.0700990 | 29.11887 | 234859.578 | 98.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0682014 | 29.06724 | 234443.110 | 97.09 |
|
||
| ^1B1g | 2 | 1.0717700 | 29.16435 | 235226.322 | 96.86 |
|
||
| ^1B1g | 3 | 1.2193717 | 33.18079 | 267621.142 | 95.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0422682 | 28.36156 | 228751.432 | 99.09 |
|
||
| ^3B1g | 2 | 1.0692460 | 29.09566 | 234672.374 | 98.91 |
|
||
| ^3B1g | 3 | 1.2079312 | 32.86948 | 265110.245 | 98.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8301892 | 22.59060 | 182205.463 | 97.09 |
|
||
| ^1B1u | 2 | 0.9092106 | 24.74088 | 199548.665 | 96.85 |
|
||
| ^1B1u | 3 | 0.9972616 | 27.13687 | 218873.627 | 96.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6851277 | 18.64327 | 150368.143 | 99.41 |
|
||
| ^3B1u | 2 | 0.8526522 | 23.20185 | 187135.530 | 99.10 |
|
||
| ^3B1u | 3 | 0.8869355 | 24.13474 | 194659.844 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7355055 | 20.01412 | 161424.795 | 96.22 |
|
||
| ^1B2g | 2 | 0.7836864 | 21.32519 | 171999.285 | 96.56 |
|
||
| ^1B2g | 3 | 0.9807628 | 26.68791 | 215252.551 | 96.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6841887 | 18.61772 | 150162.059 | 98.94 |
|
||
| ^3B2g | 2 | 0.7640222 | 20.79010 | 167683.484 | 98.83 |
|
||
| ^3B2g | 3 | 0.9721574 | 26.45375 | 213363.890 | 98.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7355055 | 20.01412 | 161424.795 | 96.22 |
|
||
| ^1B3g | 2 | 0.7836864 | 21.32519 | 171999.285 | 96.56 |
|
||
| ^1B3g | 3 | 0.9807628 | 26.68791 | 215252.551 | 96.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6841887 | 18.61772 | 150162.059 | 98.94 |
|
||
| ^3B3g | 2 | 0.7640222 | 20.79010 | 167683.484 | 98.83 |
|
||
| ^3B3g | 3 | 0.9721574 | 26.45375 | 213363.890 | 98.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9092105 | 24.74088 | 199548.643 | 96.85 |
|
||
| ^1Au | 2 | 0.9095560 | 24.75028 | 199624.472 | 96.97 |
|
||
| ^1Au | 3 | 1.3811954 | 37.58424 | 303137.350 | 95.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8869372 | 24.13479 | 194660.206 | 98.94 |
|
||
| ^3Au | 2 | 0.9105304 | 24.77679 | 199838.313 | 98.84 |
|
||
| ^3Au | 3 | 1.3681575 | 37.22946 | 300275.867 | 98.16 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.1053704370
|
||
2 ^1Ag -198.0499023059
|
||
3 ^1Ag -198.0242256259
|
||
1 ^3Ag -198.1868957189
|
||
2 ^3Ag -198.1348715855
|
||
3 ^3Ag -198.0747188119
|
||
1 ^1B3u -198.7446306168
|
||
2 ^1B3u -198.2869409830
|
||
3 ^1B3u -198.0760187815
|
||
1 ^3B3u -198.8050075122
|
||
2 ^3B3u -198.3090529676
|
||
3 ^3B3u -198.1070412290
|
||
1 ^1B2u -198.7446306168
|
||
2 ^1B2u -198.2869409830
|
||
3 ^1B2u -198.0760187815
|
||
1 ^3B2u -198.8050075122
|
||
2 ^3B2u -198.3090529676
|
||
3 ^3B2u -198.1070412290
|
||
1 ^1B1g -198.1089387961
|
||
2 ^1B1g -198.1053702184
|
||
3 ^1B1g -197.9577685566
|
||
1 ^3B1g -198.1348719903
|
||
2 ^3B1g -198.1078941929
|
||
3 ^3B1g -197.9692090448
|
||
1 ^1B1u -198.3469510282
|
||
2 ^1B1u -198.2679295874
|
||
3 ^1B1u -198.1798785814
|
||
1 ^3B1u -198.4920125358
|
||
2 ^3B1u -198.3244879930
|
||
3 ^3B1u -198.2902046926
|
||
1 ^1B2g -198.4416347228
|
||
2 ^1B2g -198.3934538012
|
||
3 ^1B2g -198.1963774179
|
||
1 ^3B2g -198.4929515238
|
||
2 ^3B2g -198.4131180364
|
||
3 ^3B2g -198.2049827890
|
||
1 ^1B3g -198.4416347228
|
||
2 ^1B3g -198.3934538012
|
||
3 ^1B3g -198.1963774179
|
||
1 ^3B3g -198.4929515238
|
||
2 ^3B3g -198.4131180364
|
||
3 ^3B3g -198.2049827890
|
||
1 ^1Au -198.2679296881
|
||
2 ^1Au -198.2675841869
|
||
3 ^1Au -197.7959448070
|
||
1 ^3Au -198.2902030442
|
||
2 ^3Au -198.2666098541
|
||
3 ^3Au -197.8089826830
|
||
|
||
|
||
Total SCF energy: -198.6809809151
|
||
Total RSTAR energy: -199.1771402123
|
||
Total CCSD energy: -199.1798145835
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0387176 | 28.26494 | 227972.158 | 33.01 |
|
||
| ^1Ag | 2 | 1.0478930 | 28.51462 | 229985.927 | 23.95 |
|
||
| ^1Ag | 3 | 1.0830339 | 29.47085 | 237698.458 | 85.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9887246 | 26.90456 | 216999.960 | 99.33 |
|
||
| ^3Ag | 2 | 1.0430986 | 28.38416 | 228933.675 | 99.13 |
|
||
| ^3Ag | 3 | 1.0994916 | 29.91869 | 241310.509 | 98.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4319190 | 11.75312 | 94795.273 | 96.87 |
|
||
| ^1B3u | 2 | 0.8939930 | 24.32679 | 196208.774 | 95.73 |
|
||
| ^1B3u | 3 | 1.1057462 | 30.08888 | 242683.233 | 94.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3697556 | 10.06156 | 81151.966 | 99.06 |
|
||
| ^3B3u | 2 | 0.8705606 | 23.68916 | 191065.970 | 98.72 |
|
||
| ^3B3u | 3 | 1.0735173 | 29.21189 | 235609.808 | 98.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4319190 | 11.75312 | 94795.273 | 96.87 |
|
||
| ^1B2u | 2 | 0.8939930 | 24.32679 | 196208.774 | 95.73 |
|
||
| ^1B2u | 3 | 1.1057462 | 30.08888 | 242683.233 | 94.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3697556 | 10.06156 | 81151.966 | 99.06 |
|
||
| ^3B2u | 2 | 0.8705606 | 23.68916 | 191065.970 | 98.72 |
|
||
| ^3B2u | 3 | 1.0735173 | 29.21189 | 235609.808 | 98.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0387170 | 28.26493 | 227972.027 | 22.48 |
|
||
| ^1B1g | 2 | 1.0702569 | 29.12317 | 234894.241 | 96.98 |
|
||
| ^1B1g | 3 | 1.0830339 | 29.47085 | 237698.463 | 78.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0132384 | 27.57162 | 222380.126 | 31.88 |
|
||
| ^3B1g | 2 | 1.0430997 | 28.38419 | 228933.929 | 99.13 |
|
||
| ^3B1g | 3 | 1.0766295 | 29.29658 | 236292.856 | 96.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8298328 | 22.58090 | 182127.246 | 96.51 |
|
||
| ^1B1u | 2 | 0.9118344 | 24.81228 | 200124.509 | 96.62 |
|
||
| ^1B1u | 3 | 1.0050955 | 27.35004 | 220592.954 | 95.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6771994 | 18.42753 | 148628.078 | 99.31 |
|
||
| ^3B1u | 2 | 0.8529980 | 23.21126 | 187211.427 | 99.11 |
|
||
| ^3B1u | 3 | 0.8888651 | 24.18725 | 195083.346 | 98.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7268541 | 19.77871 | 159526.041 | 93.91 |
|
||
| ^1B2g | 2 | 0.7872621 | 21.42249 | 172784.048 | 96.32 |
|
||
| ^1B2g | 3 | 0.9823859 | 26.73208 | 215608.783 | 96.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6792618 | 18.48365 | 149080.732 | 98.65 |
|
||
| ^3B2g | 2 | 0.7673792 | 20.88145 | 168420.269 | 98.87 |
|
||
| ^3B2g | 3 | 0.9725456 | 26.46431 | 213449.085 | 98.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7268541 | 19.77871 | 159526.041 | 93.91 |
|
||
| ^1B3g | 2 | 0.7872621 | 21.42249 | 172784.048 | 96.32 |
|
||
| ^1B3g | 3 | 0.9823859 | 26.73208 | 215608.783 | 96.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6792618 | 18.48365 | 149080.732 | 98.65 |
|
||
| ^3B3g | 2 | 0.7673792 | 20.88145 | 168420.269 | 98.87 |
|
||
| ^3B3g | 3 | 0.9725456 | 26.46431 | 213449.085 | 98.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9118338 | 24.81226 | 200124.393 | 96.62 |
|
||
| ^1Au | 2 | 0.9118552 | 24.81284 | 200129.081 | 96.65 |
|
||
| ^1Au | 3 | 1.2089254 | 32.89653 | 265328.446 | 1.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8888657 | 24.18727 | 195083.472 | 98.95 |
|
||
| ^3Au | 2 | 0.9127299 | 24.83664 | 200321.046 | 98.87 |
|
||
| ^3Au | 3 | 1.2132170 | 33.01331 | 266270.355 | 4.71 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.1410969948
|
||
2 ^1Ag -198.1319215870
|
||
3 ^1Ag -198.0967807098
|
||
1 ^3Ag -198.1910900071
|
||
2 ^3Ag -198.1367159987
|
||
3 ^3Ag -198.0803229927
|
||
1 ^1B3u -198.7478955356
|
||
2 ^1B3u -198.2858216234
|
||
3 ^1B3u -198.0740684044
|
||
1 ^3B3u -198.8100590171
|
||
2 ^3B3u -198.3092539590
|
||
3 ^3B3u -198.1062973015
|
||
1 ^1B2u -198.7478955356
|
||
2 ^1B2u -198.2858216234
|
||
3 ^1B2u -198.0740684044
|
||
1 ^3B2u -198.8100590171
|
||
2 ^3B2u -198.3092539590
|
||
3 ^3B2u -198.1062973015
|
||
1 ^1B1g -198.1410975914
|
||
2 ^1B1g -198.1095576625
|
||
3 ^1B1g -198.0967806878
|
||
1 ^3B1g -198.1665761685
|
||
2 ^3B1g -198.1367148446
|
||
3 ^3B1g -198.1031851034
|
||
1 ^1B1u -198.3499817830
|
||
2 ^1B1u -198.2679802211
|
||
3 ^1B1u -198.1747191215
|
||
1 ^3B1u -198.5026152248
|
||
2 ^3B1u -198.3268165519
|
||
3 ^3B1u -198.2909494504
|
||
1 ^1B2g -198.4529604529
|
||
2 ^1B2g -198.3925525276
|
||
3 ^1B2g -198.1974286765
|
||
1 ^3B2g -198.5005527818
|
||
2 ^3B2g -198.4124353666
|
||
3 ^3B2g -198.2072689817
|
||
1 ^1B3g -198.4529604529
|
||
2 ^1B3g -198.3925525276
|
||
3 ^1B3g -198.1974286765
|
||
1 ^3B3g -198.5005527818
|
||
2 ^3B3g -198.4124353666
|
||
3 ^3B3g -198.2072689817
|
||
1 ^1Au -198.2679807493
|
||
2 ^1Au -198.2679593883
|
||
3 ^1Au -197.9708892197
|
||
1 ^3Au -198.2909488767
|
||
2 ^3Au -198.2670847322
|
||
3 ^3Au -197.9665975662
|
||
|
||
|
||
Total SCF energy: -198.6809809151
|
||
Total RSTAR energy: -199.1798145835
|
||
Total CC3 energy: -199.1924161253
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8818867 | 23.99736 | 193551.766 | 1.62 |
|
||
| ^1Ag | 2 | 0.9017474 | 24.53779 | 197910.666 | 5.16 |
|
||
| ^1Ag | 3 | 1.0762343 | 29.28582 | 236206.119 | 96.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9907231 | 26.95895 | 217438.581 | 99.20 |
|
||
| ^3Ag | 2 | 1.0445062 | 28.42246 | 229242.601 | 98.96 |
|
||
| ^3Ag | 3 | 1.0982642 | 29.88529 | 241041.124 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4315421 | 11.74286 | 94712.549 | 96.40 |
|
||
| ^1B3u | 2 | 0.8930489 | 24.30110 | 196001.584 | 94.51 |
|
||
| ^1B3u | 3 | 1.1039745 | 30.04067 | 242294.398 | 92.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3697834 | 10.06232 | 81158.074 | 98.92 |
|
||
| ^3B3u | 2 | 0.8700920 | 23.67641 | 190963.125 | 98.34 |
|
||
| ^3B3u | 3 | 1.0722423 | 29.17720 | 235329.990 | 97.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4315421 | 11.74286 | 94712.549 | 96.40 |
|
||
| ^1B2u | 2 | 0.8930489 | 24.30110 | 196001.584 | 94.51 |
|
||
| ^1B2u | 3 | 1.1039745 | 30.04067 | 242294.398 | 92.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3697834 | 10.06232 | 81158.074 | 98.92 |
|
||
| ^3B2u | 2 | 0.8700920 | 23.67641 | 190963.125 | 98.34 |
|
||
| ^3B2u | 3 | 1.0722423 | 29.17720 | 235329.990 | 97.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8818864 | 23.99735 | 193551.689 | 0.95 |
|
||
| ^1B1g | 2 | 1.0714842 | 29.15657 | 235163.592 | 96.38 |
|
||
| ^1B1g | 3 | 1.0762363 | 29.28588 | 236206.553 | 95.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8471706 | 23.05269 | 185932.460 | 2.79 |
|
||
| ^3B1g | 2 | 1.0445058 | 28.42245 | 229242.519 | 98.96 |
|
||
| ^3B1g | 3 | 1.0732921 | 29.20576 | 235560.392 | 98.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8285928 | 22.54716 | 181855.105 | 95.92 |
|
||
| ^1B1u | 2 | 0.9128057 | 24.83871 | 200337.702 | 95.83 |
|
||
| ^1B1u | 3 | 1.0035177 | 27.30711 | 220246.686 | 94.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6772763 | 18.42962 | 148644.959 | 99.22 |
|
||
| ^3B1u | 2 | 0.8547510 | 23.25896 | 187596.166 | 98.88 |
|
||
| ^3B1u | 3 | 0.8898778 | 24.21481 | 195305.591 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7230389 | 19.67489 | 158688.691 | 91.77 |
|
||
| ^1B2g | 2 | 0.7880661 | 21.44437 | 172960.510 | 95.49 |
|
||
| ^1B2g | 3 | 0.9828368 | 26.74435 | 215707.743 | 95.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6772844 | 18.42984 | 148646.732 | 98.24 |
|
||
| ^3B2g | 2 | 0.7686902 | 20.91712 | 168707.998 | 98.61 |
|
||
| ^3B2g | 3 | 0.9737795 | 26.49789 | 213719.896 | 98.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7230389 | 19.67489 | 158688.691 | 91.77 |
|
||
| ^1B3g | 2 | 0.7880661 | 21.44437 | 172960.510 | 95.49 |
|
||
| ^1B3g | 3 | 0.9828368 | 26.74435 | 215707.743 | 95.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6772844 | 18.42984 | 148646.732 | 98.24 |
|
||
| ^3B3g | 2 | 0.7686902 | 20.91712 | 168707.998 | 98.61 |
|
||
| ^3B3g | 3 | 0.9737795 | 26.49789 | 213719.896 | 98.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9124286 | 24.82845 | 200254.929 | 95.46 |
|
||
| ^1Au | 2 | 0.9128050 | 24.83869 | 200337.539 | 95.83 |
|
||
| ^1Au | 3 | 1.0699955 | 29.11606 | 234836.857 | 1.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8898761 | 24.21476 | 195305.219 | 98.64 |
|
||
| ^3Au | 2 | 0.9136530 | 24.86176 | 200523.658 | 98.55 |
|
||
| ^3Au | 3 | 1.0748040 | 29.24690 | 235892.202 | 3.43 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.3105293824
|
||
2 ^1Ag -198.2906687743
|
||
3 ^1Ag -198.1161818496
|
||
1 ^3Ag -198.2016930423
|
||
2 ^3Ag -198.1479099727
|
||
3 ^3Ag -198.0941519464
|
||
1 ^1B3u -198.7608739952
|
||
2 ^1B3u -198.2993671892
|
||
3 ^1B3u -198.0884416093
|
||
1 ^3B3u -198.8226327302
|
||
2 ^3B3u -198.3223241001
|
||
3 ^3B3u -198.1201737871
|
||
1 ^1B2u -198.7608739952
|
||
2 ^1B2u -198.2993671892
|
||
3 ^1B2u -198.0884416093
|
||
1 ^3B2u -198.8226327302
|
||
2 ^3B2u -198.3223241001
|
||
3 ^3B2u -198.1201737871
|
||
1 ^1B1g -198.3105297321
|
||
2 ^1B1g -198.1209319523
|
||
3 ^1B1g -198.1161798694
|
||
1 ^3B1g -198.3452454952
|
||
2 ^3B1g -198.1479103449
|
||
3 ^3B1g -198.1191239961
|
||
1 ^1B1u -198.3638232935
|
||
2 ^1B1u -198.2796103835
|
||
3 ^1B1u -198.1888983779
|
||
1 ^3B1u -198.5151398502
|
||
2 ^3B1u -198.3376650913
|
||
3 ^3B1u -198.3025383677
|
||
1 ^1B2g -198.4693772413
|
||
2 ^1B2g -198.4043500479
|
||
3 ^1B2g -198.2095793208
|
||
1 ^3B2g -198.5151317718
|
||
2 ^3B2g -198.4237259185
|
||
3 ^3B2g -198.2186366200
|
||
1 ^1B3g -198.4693772413
|
||
2 ^1B3g -198.4043500479
|
||
3 ^1B3g -198.2095793208
|
||
1 ^3B3g -198.5151317718
|
||
2 ^3B3g -198.4237259185
|
||
3 ^3B3g -198.2186366200
|
||
1 ^1Au -198.2799875238
|
||
2 ^1Au -198.2796111263
|
||
3 ^1Au -198.1224206667
|
||
1 ^3Au -198.3025400617
|
||
2 ^3Au -198.2787631038
|
||
3 ^3Au -198.1176121583
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 7773.509 2187.575
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:22:48 2019
|
||
Host name : nazare090.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 9 minutes 34 seconds
|
||
Total wall time used in DALTON: 36 minutes 28 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:22:48 2019
|
||
Host name : nazare090.cluster
|