17981 lines
830 KiB
Plaintext
17981 lines
830 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 11:44:55 2019
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Host name : nazare073.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 2.000
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 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 1.00000000 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 1.0000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 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: 1.058354 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.058354
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 10.640189 0.000000 1.000000 0.000000
|
||
IC 10.640189 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 47497.18 MHz ( 1.584335 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 40.500000000000 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 0.35 seconds
|
||
Total CPU time used in HERMIT: 0.36 seconds
|
||
Total wall time used in HERMIT: 0.11 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
|
||
-26.398767 -2.018553 -0.749297
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.863517
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.863517
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.399299 -1.359688 -0.444796
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.596483
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.596483
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:44:55 2019
|
||
Host name : nazare073.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 -198.268378809 3.43D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.993176
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.600169917 7.82D-01 -3.32D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.988909
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.620210845 1.89D-01 -2.00D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.994831
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.621882155 5.03D-02 -1.67D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.992817
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.621996874 6.18D-03 -1.15D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.993270
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.621998695 7.47D-04 -1.82D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.993221
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.621998727 7.60D-05 -3.15D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.993225
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.621998727 7.27D-06 -3.85D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.993225
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.621998727 7.01D-07 -3.18D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.621998727076 7.01D-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 -26.38774730 -2.08224786 -0.90043637 0.68693571 0.86731859
|
||
1.93417417 2.84194484 3.32623054 4.32417766 6.66900430
|
||
7.00504200 8.70375024 9.20214037 10.83866582 13.80736564
|
||
22.28723368
|
||
|
||
2 B3u -0.94396391 0.79958350 2.02072873 3.77113123 6.63622841
|
||
7.15461022 8.80938329 9.14140873
|
||
|
||
3 B2u -0.94396391 0.79958350 2.02072873 3.77113123 6.63622841
|
||
7.15461022 8.80938329 9.14140873
|
||
|
||
4 B1g 1.93417417 6.66900430 8.70375024
|
||
|
||
5 B1u -26.38694307 -1.36812797 0.48370656 0.88748257 1.35852187
|
||
2.48765110 3.05583549 3.58988025 6.74942554 8.13172771
|
||
8.25124425 8.98555508 10.67908457 13.52735886 17.04738213
|
||
22.25917987
|
||
|
||
6 B2g -0.55293039 0.95708392 3.19413898 4.28687909 7.46159276
|
||
8.91707376 9.21676884 10.22655364
|
||
|
||
7 B3g -0.55293039 0.95708392 3.19413898 4.28687909 7.46159276
|
||
8.91707376 9.21676884 10.22655364
|
||
|
||
8 Au 2.48765110 8.13172771 8.98555508
|
||
|
||
E(LUMO) : 0.48370656 au (symmetry 5)
|
||
- E(HOMO) : -0.55293039 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 1.03663695 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.153 0.030
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.621998727076
|
||
@ Nuclear repulsion: 40.500000000000
|
||
@ Electronic energy: -239.121998727076
|
||
|
||
@ Final gradient norm: 0.000000701186
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:44:55 2019
|
||
Host name : nazare073.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 0.7036 -0.0060 0.0028 0.0340 -0.0343 0.0000 -0.1936
|
||
2 F :s -0.0111 0.6274 0.2435 -0.2011 -0.0987 0.0000 -0.8899
|
||
3 F :s 0.0041 -0.0030 -0.0123 -0.5191 -0.0486 -0.0000 0.5619
|
||
4 F :s 0.0011 -0.0925 0.1695 2.0064 -0.0306 -0.0000 -0.8817
|
||
5 F :pz -0.0040 -0.2337 0.6554 -0.1274 0.0525 0.0000 0.3612
|
||
6 F :pz 0.0023 0.0180 -0.0071 -0.0956 0.8437 0.0000 -1.0895
|
||
7 F :pz 0.0013 0.0591 -0.0642 0.0755 -1.1409 0.0000 0.5599
|
||
8 F :dxx 0.0008 -0.0024 0.0022 -0.0501 0.0049 0.0035 0.0713
|
||
9 F :dyy 0.0008 -0.0024 0.0022 -0.0501 0.0049 -0.0035 0.0713
|
||
10 F :dzz 0.0009 0.0070 -0.0092 -0.0535 -0.0118 -0.0000 0.0483
|
||
11 F :dxx 0.0016 -0.0037 -0.0035 -0.3690 -0.0396 -0.3258 0.6616
|
||
12 F :dyy 0.0016 -0.0037 -0.0035 -0.3690 -0.0396 0.3258 0.6616
|
||
13 F :dzz 0.0014 0.0138 -0.0271 -0.3805 -0.0498 -0.0000 0.0081
|
||
14 F :fxxz 0.0000 0.0004 -0.0019 0.0032 -0.0588 0.0093 0.0716
|
||
15 F :fyyz 0.0000 0.0004 -0.0019 0.0032 -0.0588 -0.0093 0.0716
|
||
16 F :fzzz 0.0000 -0.0042 0.0034 0.0083 -0.0547 -0.0000 0.0684
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.6600 -0.1265 -0.0000 0.0973 -0.0000 -0.1858
|
||
2 F :s -2.9719 -0.5904 -0.0000 0.0785 -0.0000 -0.5784
|
||
3 F :s 0.8072 0.0328 0.0000 -0.0690 0.0000 0.2554
|
||
4 F :s -0.2842 0.2797 0.0000 -0.2343 -0.0000 0.1119
|
||
5 F :pz -0.5778 2.4696 0.0000 0.6204 0.0000 -0.3772
|
||
6 F :pz 1.1877 -3.7082 0.0000 0.2024 -0.0000 3.5515
|
||
7 F :pz -0.1383 -0.2739 0.0000 -0.1932 -0.0000 -0.4432
|
||
8 F :dxx 0.1217 0.0092 0.0004 -0.1179 -0.4070 0.1638
|
||
9 F :dyy 0.1217 0.0092 -0.0004 -0.1179 0.4070 0.1638
|
||
10 F :dzz 0.1243 -0.0041 0.0000 0.2187 0.0000 -0.1581
|
||
11 F :dxx 0.5617 -0.0023 -0.0435 0.1489 0.1843 -0.0076
|
||
12 F :dyy 0.5617 -0.0023 0.0435 0.1489 -0.1843 -0.0076
|
||
13 F :dzz 0.8171 0.1961 -0.0000 -0.0969 0.0000 0.1118
|
||
14 F :fxxz -0.0882 0.2301 -0.3322 0.0514 0.0101 -0.6107
|
||
15 F :fyyz -0.0882 0.2301 0.3322 0.0514 -0.0101 -0.6107
|
||
16 F :fzzz -0.0681 0.3045 -0.0000 -0.2281 -0.0000 -0.4948
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6665 -0.1913 0.2335 -2.4412 -0.0101 0.0000 0.0433
|
||
2 F :px 0.0072 -0.8830 0.0260 3.9826 -0.5670 -0.0000 3.1256
|
||
3 F :px -0.0502 0.8501 -0.0968 0.2515 0.1149 -0.0000 -0.3951
|
||
4 F :dxz -0.0092 0.0037 0.0131 0.0087 -0.2090 0.0000 -0.1410
|
||
5 F :dxz -0.0266 0.0411 0.5954 0.1134 0.1704 -0.0000 0.1021
|
||
6 F :fxxx -0.0012 0.0622 -0.0013 -0.2885 -0.0119 -0.1428 -0.5455
|
||
7 F :fxyy -0.0012 0.0622 -0.0013 -0.2885 -0.0119 0.4284 -0.5455
|
||
8 F :fxzz 0.0047 0.0611 0.0041 -0.2982 0.4638 0.0000 -0.4726
|
||
|
||
Orbital 8
|
||
1 F :px 0.0476
|
||
2 F :px 0.2997
|
||
3 F :px -0.0529
|
||
4 F :dxz 0.7970
|
||
5 F :dxz -0.3615
|
||
6 F :fxxx -0.1037
|
||
7 F :fxyy -0.1037
|
||
8 F :fxzz 0.0566
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6665 -0.1913 0.2335 -2.4412 -0.0101 0.0000 0.0433
|
||
2 F :py 0.0072 -0.8830 0.0260 3.9826 -0.5670 -0.0000 3.1256
|
||
3 F :py -0.0502 0.8501 -0.0968 0.2515 0.1149 -0.0000 -0.3951
|
||
4 F :dyz -0.0092 0.0037 0.0131 0.0087 -0.2090 0.0000 -0.1410
|
||
5 F :dyz -0.0266 0.0411 0.5954 0.1134 0.1704 -0.0000 0.1021
|
||
6 F :fxxy -0.0012 0.0622 -0.0013 -0.2885 -0.0119 0.4284 -0.5455
|
||
7 F :fyyy -0.0012 0.0622 -0.0013 -0.2885 -0.0119 -0.1428 -0.5455
|
||
8 F :fyzz 0.0047 0.0611 0.0041 -0.2982 0.4638 -0.0000 -0.4726
|
||
|
||
Orbital 8
|
||
1 F :py 0.0476
|
||
2 F :py 0.2997
|
||
3 F :py -0.0529
|
||
4 F :dyz 0.7970
|
||
5 F :dyz -0.3615
|
||
6 F :fxxy -0.1037
|
||
7 F :fyyy -0.1037
|
||
8 F :fyzz 0.0566
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0069 -0.0007 0.8140
|
||
2 F :dxy 0.6517 0.0871 -0.3686
|
||
3 F :fxyz -0.0186 0.6645 -0.0201
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7028 0.0038 0.0091 0.0322 0.1504 0.0000 -0.1274
|
||
2 F :s -0.0143 0.7094 -0.3453 0.1723 0.8126 0.0000 -0.5726
|
||
3 F :s 0.0051 0.0013 0.0050 -0.1891 0.8601 -0.0000 0.2634
|
||
4 F :s -0.0017 0.0683 -1.8880 -0.0584 -8.9282 -0.0000 2.2972
|
||
5 F :pz -0.0048 0.2038 0.4621 -0.7258 -0.2226 -0.0000 -0.8754
|
||
6 F :pz 0.0068 -0.0261 -0.0411 -0.2237 -0.0396 -0.0000 -0.0919
|
||
7 F :pz 0.0031 -0.0437 1.5027 1.1606 3.2734 -0.0000 -1.2102
|
||
8 F :dxx 0.0010 0.0016 -0.0066 -0.0203 0.0601 -0.0014 0.0383
|
||
9 F :dyy 0.0010 0.0016 -0.0066 -0.0203 0.0601 0.0014 0.0383
|
||
10 F :dzz 0.0009 -0.0023 0.0101 -0.0148 0.0769 -0.0000 0.0064
|
||
11 F :dxx 0.0020 0.0041 0.0210 -0.0899 0.6856 0.3908 -0.0486
|
||
12 F :dyy 0.0020 0.0041 0.0210 -0.0899 0.6856 -0.3908 -0.0486
|
||
13 F :dzz 0.0003 -0.0028 -0.0503 -0.3032 0.5761 0.0000 1.1093
|
||
14 F :fxxz -0.0003 0.0005 0.0067 0.0136 -0.0064 0.0041 -0.0241
|
||
15 F :fyyz -0.0003 0.0005 0.0067 0.0136 -0.0064 -0.0041 -0.0241
|
||
16 F :fzzz -0.0000 0.0013 0.0156 0.0313 0.0146 -0.0000 -0.0911
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.4689 0.0668 -0.0000 0.0475 -0.0000
|
||
2 F :s -2.3050 0.3283 -0.0000 0.3460 -0.0000
|
||
3 F :s 1.2625 -0.5005 -0.0000 -0.0264 0.0000
|
||
4 F :s -5.5281 -0.0454 0.0000 1.8783 -0.0000
|
||
5 F :pz 0.0224 -2.4646 0.0000 0.6403 -0.0000
|
||
6 F :pz -0.1471 5.5393 -0.0000 0.1591 0.0000
|
||
7 F :pz 1.7441 0.8628 -0.0000 -1.2805 0.0000
|
||
8 F :dxx 0.1433 -0.0300 0.1295 0.1496 0.3944
|
||
9 F :dyy 0.1433 -0.0300 -0.1295 0.1496 -0.3944
|
||
10 F :dzz 0.1329 -0.0690 -0.0000 -0.3416 0.0000
|
||
11 F :dxx 1.1824 -0.2288 -0.0165 -0.2655 -0.2475
|
||
12 F :dyy 1.1824 -0.2288 0.0165 -0.2655 0.2475
|
||
13 F :dzz 0.8496 -1.1919 -0.0000 0.6260 -0.0000
|
||
14 F :fxxz 0.0065 -0.1125 -0.3604 -0.1434 0.1407
|
||
15 F :fyyz 0.0065 -0.1125 0.3604 -0.1434 -0.1407
|
||
16 F :fzzz -0.0029 -0.3652 -0.0000 -0.3704 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7661 -0.2032 -0.6562 -2.5000 -0.0000 -0.1108 -0.0927
|
||
2 F :px 0.0021 -0.8789 0.8686 4.3665 0.0000 1.6903 3.2908
|
||
3 F :px 0.0676 1.4904 -0.4842 0.1285 0.0000 -0.4285 -0.4516
|
||
4 F :dxz 0.0014 0.0131 -0.0105 0.0056 0.0000 -0.7332 0.3327
|
||
5 F :dxz 0.0022 -0.0273 1.0672 -0.4765 -0.0000 0.4629 -0.2464
|
||
6 F :fxxx 0.0005 0.0596 -0.0670 -0.2920 -0.1459 -0.2823 -0.4867
|
||
7 F :fxyy 0.0005 0.0596 -0.0670 -0.2920 0.4378 -0.2823 -0.4867
|
||
8 F :fxzz 0.0011 0.0610 -0.0685 -0.3285 -0.0000 -0.1786 -0.6359
|
||
|
||
Orbital 8
|
||
1 F :px -0.7449
|
||
2 F :px 2.2114
|
||
3 F :px 0.2233
|
||
4 F :dxz 0.2912
|
||
5 F :dxz -0.9890
|
||
6 F :fxxx -0.3399
|
||
7 F :fxyy -0.3399
|
||
8 F :fxzz 0.4273
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7661 -0.2032 -0.6562 -2.5000 -0.0000 -0.1108 -0.0927
|
||
2 F :py 0.0021 -0.8789 0.8686 4.3665 0.0000 1.6903 3.2908
|
||
3 F :py 0.0676 1.4904 -0.4842 0.1285 0.0000 -0.4285 -0.4516
|
||
4 F :dyz 0.0014 0.0131 -0.0105 0.0056 0.0000 -0.7332 0.3327
|
||
5 F :dyz 0.0022 -0.0273 1.0672 -0.4765 -0.0000 0.4629 -0.2464
|
||
6 F :fxxy 0.0005 0.0596 -0.0670 -0.2920 0.4378 -0.2823 -0.4867
|
||
7 F :fyyy 0.0005 0.0596 -0.0670 -0.2920 -0.1459 -0.2823 -0.4867
|
||
8 F :fyzz 0.0011 0.0610 -0.0685 -0.3285 -0.0000 -0.1786 -0.6359
|
||
|
||
Orbital 8
|
||
1 F :py -0.7449
|
||
2 F :py 2.2114
|
||
3 F :py 0.2233
|
||
4 F :dyz 0.2912
|
||
5 F :dyz -0.9890
|
||
6 F :fxxy -0.3399
|
||
7 F :fyyy -0.3399
|
||
8 F :fyzz 0.4273
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0028 -0.2590 -0.7888
|
||
2 F :dxy 0.7816 0.0331 0.4951
|
||
3 F :fxyz 0.0081 0.7207 -0.2813
|
||
|
||
Total CPU time used in SIRIUS : 0.19 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:44:55 2019
|
||
Host name : nazare073.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 -26.3877
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3869
|
||
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 : -199.1099058459914204
|
||
Iter. 1: Coupled cluster CC2 energy : -199.1098779146983304
|
||
Iter. 2: Coupled cluster CC2 energy : -199.1125993589330392
|
||
Iter. 3: Coupled cluster CC2 energy : -199.1128001696303329
|
||
Iter. 4: Coupled cluster CC2 energy : -199.1127646745788695
|
||
Iter. 5: Coupled cluster CC2 energy : -199.1127667804065311
|
||
Iter. 6: Coupled cluster CC2 energy : -199.1127682730799222
|
||
Iter. 7: Coupled cluster CC2 energy : -199.1127682103455925
|
||
Iter. 8: Coupled cluster CC2 energy : -199.1127682073690153
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.112768207369
|
||
Final 2-norm of the CC vector function: 1.06389797D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6219987271
|
||
|
||
Total MP2 energy: -199.1099058460
|
||
|
||
Total CC2 energy: -199.1127682074
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
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 1.0560172843 28.7356920546
|
||
2 1.1251292956 30.6163255498
|
||
3 1.1679717009 31.7821266996
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.056750923099798
|
||
@@ 1 2 -197.987638911720808
|
||
@@ 1 3 -197.944796506467156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3474 %
|
||
|
||
Double Excitation Contribution : 2.6526 %
|
||
|
||
||T1||/||T2|| : 6.0580
|
||
|
||
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 | | -0.689402 |
|
||
| 7 7 | 1 1 | 62 | | 0.689402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.033864 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.033864 |
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.036029 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.036029 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | 6441 | 0.035293 |
|
||
| 7 5 3 1 | 1 2 1 2 | 36 16 | 6665 | -0.035293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.197330
|
||
|
||
Printed all double excitations greater than 0.032573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3527 %
|
||
|
||
Double Excitation Contribution : 3.6473 %
|
||
|
||
||T1||/||T2|| : 5.1398
|
||
|
||
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 | | -0.380984 |
|
||
| 6 6 | 1 1 | 55 | | 0.602633 |
|
||
| 7 7 | 1 1 | 62 | | 0.602633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.053384 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | 6441 | -0.039330 |
|
||
| 7 5 3 1 | 1 2 1 2 | 36 16 | 6665 | -0.039330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9367
|
||
|
||
Printed all single excitations greater than 0.196319
|
||
|
||
Printed all double excitations greater than 0.038196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7989 %
|
||
|
||
Double Excitation Contribution : 3.2011 %
|
||
|
||
||T1||/||T2|| : 5.4990
|
||
|
||
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 | | 0.867146 |
|
||
| 2 2 | 1 1 | 27 | | -0.203959 |
|
||
| 3 3 | 1 1 | 34 | | -0.203959 |
|
||
| 6 6 | 1 1 | 55 | | 0.218306 |
|
||
| 7 7 | 1 1 | 62 | | 0.218306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.041872 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.041872 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.039942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.196773
|
||
|
||
Printed all double excitations greater than 0.035783
|
||
|
||
--------------------------
|
||
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. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
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 0.9800554627 26.6686657425
|
||
2 1.0275335001 27.9606088585
|
||
3 1.1211865004 30.5090366341
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.132712744673682
|
||
@@ 1 2 -198.085234707316744
|
||
@@ 1 3 -197.991581706942128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3110 % / 0.3609 %
|
||
|
||
||T1||/||T2|| : 12.1580
|
||
|
||
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 | | 0.214825 |
|
||
| 2 2 | 1 1 | 27 | | 0.224591 |
|
||
| 3 3 | 1 1 | 34 | | 0.224591 |
|
||
| 6 6 | 1 1 | 55 | | 0.634953 |
|
||
| 7 7 | 1 1 | 62 | | 0.634953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.022565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.199327
|
||
|
||
|
||
Printed all double excitations greater than 0.016395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2801 % / 0.6113 %
|
||
|
||
||T1||/||T2|| : 10.5444
|
||
|
||
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 | | 0.682215 |
|
||
| 7 7 | 1 1 | 62 | | -0.682215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.028296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.199107
|
||
|
||
|
||
Printed all double excitations greater than 0.018883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3353 % / 0.6688 %
|
||
|
||
||T1||/||T2|| : 9.9296
|
||
|
||
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 | | 0.945370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.023149 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.021075 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.021075 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.026067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
|
||
Printed all single excitations greater than 0.198993
|
||
|
||
|
||
Printed all double excitations greater than 0.020041
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5021571150 13.6643901907
|
||
2 0.8855961607 24.0982973831
|
||
3 1.1313653229 30.7860164832
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.610611092343646
|
||
@@ 2 2 -198.227172046688509
|
||
@@ 2 3 -197.981402884472004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4873 %
|
||
|
||
Double Excitation Contribution : 2.5127 %
|
||
|
||
||T1||/||T2|| : 6.2288
|
||
|
||
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 | | 0.931493 |
|
||
| 5 6 | 2 1 | 39 | | -0.314049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.034967 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.048565 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.033812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.197471
|
||
|
||
Printed all double excitations greater than 0.031703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4667 %
|
||
|
||
Double Excitation Contribution : 3.5333 %
|
||
|
||
||T1||/||T2|| : 5.2251
|
||
|
||
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 | | 0.299313 |
|
||
| 5 6 | 2 1 | 39 | | 0.926135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.038916 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.053060 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.046653 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.047494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196435
|
||
|
||
Printed all double excitations greater than 0.037594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4896 %
|
||
|
||
Double Excitation Contribution : 4.5104 %
|
||
|
||
||T1||/||T2|| : 4.6012
|
||
|
||
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 | | 0.968982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.052380 |
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.046539 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.058299 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.060421 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.074520 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.048565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195438
|
||
|
||
Printed all double excitations greater than 0.042476
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4418518882 12.0234014940
|
||
2 0.8613211936 23.4377419266
|
||
3 1.0989564443 29.9041260364
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.670916319157925
|
||
@@ 2 2 -198.251447013793211
|
||
@@ 2 3 -198.013811763049176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2476 % / 0.5677 %
|
||
|
||
||T1||/||T2|| : 11.0296
|
||
|
||
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 | | 0.923566 |
|
||
| 5 6 | 2 1 | 39 | | -0.357763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.023629 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.019449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199183
|
||
|
||
|
||
Printed all double excitations greater than 0.018059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3760 % / 0.8018 %
|
||
|
||
||T1||/||T2|| : 9.1599
|
||
|
||
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 | | 0.340695 |
|
||
| 5 6 | 2 1 | 39 | | 0.915729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.022922 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.023236 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.024955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198819
|
||
|
||
|
||
Printed all double excitations greater than 0.021705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4594 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5253 % / 1.0153 %
|
||
|
||
||T1||/||T2|| : 7.9944
|
||
|
||
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 | | 0.960333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.033961 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.026740 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.027791 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.029516 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.036705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.198453
|
||
|
||
|
||
Printed all double excitations greater than 0.024824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5021571150 13.6643901907
|
||
2 0.8855961607 24.0982973831
|
||
3 1.1313653229 30.7860164832
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.610611092343646
|
||
@@ 3 2 -198.227172046688509
|
||
@@ 3 3 -197.981402884472004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4873 %
|
||
|
||
Double Excitation Contribution : 2.5127 %
|
||
|
||
||T1||/||T2|| : 6.2288
|
||
|
||
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 | | 0.931493 |
|
||
| 5 7 | 2 1 | 42 | | -0.314049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.048565 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.033812 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.034967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.197471
|
||
|
||
Printed all double excitations greater than 0.031703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4667 %
|
||
|
||
Double Excitation Contribution : 3.5333 %
|
||
|
||
||T1||/||T2|| : 5.2251
|
||
|
||
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 | | 0.299313 |
|
||
| 5 7 | 2 1 | 42 | | 0.926135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.046653 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.053060 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.038916 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.047494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196435
|
||
|
||
Printed all double excitations greater than 0.037594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4896 %
|
||
|
||
Double Excitation Contribution : 4.5104 %
|
||
|
||
||T1||/||T2|| : 4.6012
|
||
|
||
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 | | 0.968982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.052380 |
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.046539 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.048565 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.058299 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.060421 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.074520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195438
|
||
|
||
Printed all double excitations greater than 0.042476
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4418518882 12.0234014940
|
||
2 0.8613211936 23.4377419266
|
||
3 1.0989564443 29.9041260364
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.670916319157925
|
||
@@ 3 2 -198.251447013793211
|
||
@@ 3 3 -198.013811763049176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2476 % / 0.5677 %
|
||
|
||
||T1||/||T2|| : 11.0296
|
||
|
||
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 | | 0.923566 |
|
||
| 5 7 | 2 1 | 42 | | -0.357763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.023629 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.019449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199183
|
||
|
||
|
||
Printed all double excitations greater than 0.018059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3760 % / 0.8018 %
|
||
|
||
||T1||/||T2|| : 9.1599
|
||
|
||
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 | | 0.340695 |
|
||
| 5 7 | 2 1 | 42 | | 0.915729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.023236 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.022922 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.024955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198819
|
||
|
||
|
||
Printed all double excitations greater than 0.021705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4594 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5253 % / 1.0153 %
|
||
|
||
||T1||/||T2|| : 7.9944
|
||
|
||
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 | | 0.960333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.026740 |
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.033961 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.027791 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.029516 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.036705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.198453
|
||
|
||
|
||
Printed all double excitations greater than 0.024824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0524020146 28.6373155630
|
||
2 1.0560174756 28.7356972623
|
||
3 1.2440282121 33.8517296475
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.060366192754657
|
||
@@ 4 2 -198.056750731719802
|
||
@@ 4 3 -197.868739995267447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2090 %
|
||
|
||
Double Excitation Contribution : 2.7910 %
|
||
|
||
||T1||/||T2|| : 5.9016
|
||
|
||
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 | | 0.686342 |
|
||
| 7 6 | 1 1 | 24 | | -0.686336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | 8778 | 0.034730 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | 9261 | -0.034731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.197189
|
||
|
||
Printed all double excitations greater than 0.033413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9991 %
|
||
|
||
Double Excitation Contribution : 3.0009 %
|
||
|
||
||T1||/||T2|| : 5.6853
|
||
|
||
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 | | 0.688167 |
|
||
| 7 6 | 1 1 | 24 | | 0.688167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.037638 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.037638 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | 8778 | -0.035231 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | 9261 | -0.035231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.196976
|
||
|
||
Printed all double excitations greater than 0.034646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4808 %
|
||
|
||
Double Excitation Contribution : 4.5192 %
|
||
|
||
||T1||/||T2|| : 4.5965
|
||
|
||
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 | | 0.684634 |
|
||
| 3 2 | 1 1 | 7 | | 0.684650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.044474 |
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.054449 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.045407 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.044471 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.054449 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.045407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.195429
|
||
|
||
Printed all double excitations greater than 0.042517
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0275332253 27.9606013832
|
||
2 1.0534639952 28.6662135255
|
||
3 1.2318400925 33.5200740420
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.085234982030642
|
||
@@ 4 2 -198.059304212142308
|
||
@@ 4 3 -197.880928114879652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2801 % / 0.6113 %
|
||
|
||
||T1||/||T2|| : 10.5443
|
||
|
||
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 | | 0.682215 |
|
||
| 7 6 | 1 1 | 24 | | 0.682214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005429 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004496 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005100 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.006815 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.004875 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005429 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.006815 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004875 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005100 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.004798 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004365 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005414 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004497 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005414 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.004798 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004365 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004220 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006833 |
|
||
| 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004403 |
|
||
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.006464 |
|
||
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.006464 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | 0.004403 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006833 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.008054 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004662 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011656 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012157 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.005040 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.008082 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.003951 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (+) 4523 | 0.003847 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.004511 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005285 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.007841 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007561 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009315 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.014969 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.013466 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.013327 |
|
||
| 6 5 7 5 | 6 4 1 1 | 36 44 | (+) 4543 | -0.003781 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.005089 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004662 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.013466 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.008054 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.008082 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.003951 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (+) 4999 | 0.003847 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.004511 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.005089 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005285 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.007841 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007561 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009315 |
|
||
| 2 6 3 6 | 4 5 1 1 | 17 59 | (+) 5079 | 0.003781 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.013327 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.014969 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011656 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012157 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.005040 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.006511 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.006511 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.005742 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008656 |
|
||
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.004696 |
|
||
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | -0.004013 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007276 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.005742 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008656 |
|
||
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.004696 |
|
||
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | -0.004013 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.008133 |
|
||
| 6 5 3 1 | 4 13 1 1 | 17 13 | (-) 8809 | 0.003878 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007276 |
|
||
| 6 5 3 1 | 6 12 1 2 | 19 26 | (-) 9292 | 0.003878 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.012157 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.011626 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.015477 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016544 |
|
||
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.003866 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012115 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008329 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004762 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.012157 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.011626 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.015477 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016544 |
|
||
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.003865 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009939 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006973 |
|
||
| 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.004230 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.008133 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009939 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006973 |
|
||
| 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.004230 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012115 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008329 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004762 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.005645 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.005645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.199107
|
||
|
||
|
||
Printed all double excitations greater than 0.003777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9638 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3193 % / 0.7169 %
|
||
|
||
||T1||/||T2|| : 9.7726
|
||
|
||
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 | | -0.692828 |
|
||
| 7 6 | 1 1 | 24 | | 0.692830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | -0.005564 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.006015 |
|
||
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.005569 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | -0.005036 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | -0.007201 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | -0.005036 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005564 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.007201 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005036 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005036 |
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1651 | 0.004513 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.004949 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004475 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.004475 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.006015 |
|
||
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | 0.005569 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | -0.004475 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | 0.004949 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | 0.004475 |
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.006014 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.005569 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.005569 |
|
||
| 8 5 6 6 | 3 5 1 1 | 40 42 | (-) 2254 | 0.004260 |
|
||
| 8 5 6 6 | 1 6 1 1 | 38 43 | (+) 2306 | 0.004410 |
|
||
| 8 5 6 6 | 2 6 1 1 | 39 43 | (-) 2307 | 0.004260 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.007367 |
|
||
| 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004807 |
|
||
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | -0.008255 |
|
||
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.008255 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | -0.004806 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | 0.007367 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.008590 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004781 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.012622 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012713 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.005243 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.008310 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.004626 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005451 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.008083 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007790 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009594 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.018009 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.014331 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014637 |
|
||
| 6 5 7 5 | 6 4 1 1 | 36 44 | (+) 4543 | -0.004151 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.005681 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | -0.004781 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | -0.014330 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | 0.008590 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | -0.008309 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.004626 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | -0.005681 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | 0.005451 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | -0.008083 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.007790 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.009594 |
|
||
| 2 6 3 6 | 4 5 1 1 | 17 59 | (+) 5079 | -0.004151 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.014637 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.018009 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | 0.012622 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | -0.012713 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | 0.005243 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.006870 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | -0.006870 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.006099 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.009138 |
|
||
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.004981 |
|
||
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | -0.004211 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007650 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | 0.006099 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | -0.009138 |
|
||
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | 0.004981 |
|
||
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004211 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | -0.010215 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | -0.007650 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.013078 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.012586 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.016483 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.017557 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.013164 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008875 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004999 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.013078 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.012585 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | 0.016483 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | -0.017557 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | -0.010733 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | 0.007284 |
|
||
| 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | -0.004084 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.010215 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.010733 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.007284 |
|
||
| 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.004084 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | -0.013164 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | 0.008876 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | -0.004999 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007252 |
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | -0.004868 |
|
||
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004387 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.007252 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.004868 |
|
||
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | -0.004387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.004072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2777 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5953 % / 1.1270 %
|
||
|
||
||T1||/||T2|| : 7.5540
|
||
|
||
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 | | 0.682666 |
|
||
| 3 2 | 1 1 | 7 | | 0.682560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.027862 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.027867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.198270
|
||
|
||
|
||
Printed all double excitations greater than 0.026247
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8796378291 23.9361629339
|
||
2 0.8824504157 24.0126973090
|
||
3 0.9910501781 26.9678471688
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.233130378244823
|
||
@@ 5 2 -198.230317791627328
|
||
@@ 5 3 -198.121718029226400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9826 %
|
||
|
||
Double Excitation Contribution : 3.0174 %
|
||
|
||
||T1||/||T2|| : 5.6693
|
||
|
||
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 | | 0.511801 |
|
||
| 3 7 | 1 1 | 63 | | 0.511801 |
|
||
| 5 1 | 1 2 | 15 | | 0.627531 |
|
||
| 5 1 | 2 2 | 16 | | -0.202255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040344 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040344 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.044699 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.042118 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.042118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196959
|
||
|
||
Printed all double excitations greater than 0.034742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0456 %
|
||
|
||
Double Excitation Contribution : 2.9544 %
|
||
|
||
||T1||/||T2|| : 5.7313
|
||
|
||
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 | | 0.694761 |
|
||
| 3 7 | 1 1 | 63 | | -0.694761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.036611 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | 0.036611 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.056806 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.056806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.197023
|
||
|
||
Printed all double excitations greater than 0.034377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6209 %
|
||
|
||
Double Excitation Contribution : 3.3791 %
|
||
|
||
||T1||/||T2|| : 5.3473
|
||
|
||
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 | | -0.449071 |
|
||
| 3 7 | 1 1 | 63 | | -0.449071 |
|
||
| 5 1 | 1 2 | 15 | | 0.726288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057040 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.040173 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.040173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.196592
|
||
|
||
Printed all double excitations greater than 0.036765
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7968278237 21.6827880592
|
||
2 0.8278841168 22.5278727841
|
||
3 0.8610625686 23.4307043827
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.315940383695960
|
||
@@ 5 2 -198.284884090547735
|
||
@@ 5 3 -198.251705638778446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1948 % / 0.4469 %
|
||
|
||
||T1||/||T2|| : 12.4424
|
||
|
||
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 | | 0.906519 |
|
||
| 5 1 | 2 2 | 16 | | -0.389492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003359 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004193 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.007296 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.005135 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004003 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005913 |
|
||
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | -0.003480 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.006580 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006217 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004167 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004167 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013623 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.014627 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.004466 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.006416 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005838 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.004232 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.010062 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.010062 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.014262 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007009 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.004929 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.004929 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.005165 |
|
||
| 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | 0.003352 |
|
||
| 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | 0.003352 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005352 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005913 |
|
||
| 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | 0.005103 |
|
||
| 6 1 2 1 | 3 2 1 2 | 31 15 | (+) 997 | 0.003449 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009603 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006627 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.005759 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.004883 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008233 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009832 |
|
||
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.004132 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.004861 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.005219 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (+) 1279 | -0.003440 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003313 |
|
||
| 1 1 5 1 | 1 1 1 1 | 43 1 | (+) 43 | -0.003364 |
|
||
| 1 1 5 1 | 13 1 1 1 | 55 1 | (+) 55 | 0.003684 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.005759 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.004883 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003716 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008233 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009832 |
|
||
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.004132 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.004861 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.005219 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (+) 1286 | -0.003440 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003313 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004002 |
|
||
| 2 1 6 1 | 7 1 1 1 | 62 1 | (+) 62 | 0.003684 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.003737 |
|
||
| 2 1 6 1 | 5 1 1 2 | 60 14 | (+) 957 | -0.003447 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004002 |
|
||
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003775 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.007083 |
|
||
| 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | -0.004675 |
|
||
| 3 1 7 1 | 6 3 1 2 | 68 16 | (-) 1103 | -0.003422 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.006281 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.006281 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009954 |
|
||
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.003318 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.004193 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.003781 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.003538 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009794 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012956 |
|
||
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.004807 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.004193 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.003781 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.003538 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009794 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012956 |
|
||
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.004807 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.003923 |
|
||
| 6 1 1 2 | 1 1 1 1 | 1 15 | (+) 5449 | -0.003588 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003586 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.005564 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.004212 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005808 |
|
||
| 6 1 1 2 | 1 3 2 1 | 8 17 | (+) 5564 | 0.003804 |
|
||
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.005416 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.007130 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008443 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004568 |
|
||
| 2 6 5 5 | 7 4 1 1 | 38 34 | (+) 6512 | 0.003401 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003640 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003640 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.003923 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 18 | (+) 8527 | -0.003588 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003586 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.005564 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.004212 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005808 |
|
||
| 7 1 1 3 | 1 3 2 1 | 8 20 | (+) 8642 | 0.003804 |
|
||
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.005416 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.007130 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008443 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004568 |
|
||
| 4 7 6 5 | 3 4 1 1 | 41 34 | (+) 9431 | 0.003401 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003640 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199357
|
||
|
||
|
||
Printed all double excitations greater than 0.003204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3372 % / 0.5054 %
|
||
|
||
||T1||/||T2|| : 10.8479
|
||
|
||
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 | | 0.688471 |
|
||
| 3 7 | 1 1 | 63 | | 0.688471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.019107 |
|
||
| 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.019107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.199156
|
||
|
||
|
||
Printed all double excitations greater than 0.018359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3244 % / 0.6591 %
|
||
|
||
||T1||/||T2|| : 10.0338
|
||
|
||
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 | | 0.699678 |
|
||
| 3 7 | 1 1 | 63 | | -0.699678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.022643 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.022643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199014
|
||
|
||
|
||
Printed all double excitations greater than 0.019834
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7609691035 20.7070226476
|
||
2 0.8555038003 23.2794426040
|
||
3 0.9540722056 25.9616253514
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.351799103856507
|
||
@@ 6 2 -198.257264407033432
|
||
@@ 6 3 -198.158696001739003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7587 %
|
||
|
||
Double Excitation Contribution : 3.2413 %
|
||
|
||
||T1||/||T2|| : 5.4636
|
||
|
||
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 | | 0.973091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.037668 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.051050 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.048845 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.044179 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.038181 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.050787 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.041290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.196732
|
||
|
||
Printed all double excitations greater than 0.036007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3630 %
|
||
|
||
Double Excitation Contribution : 3.6370 %
|
||
|
||
||T1||/||T2|| : 5.1474
|
||
|
||
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 | | 0.922878 |
|
||
| 5 2 | 2 1 | 16 | | -0.303311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.067150 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.051605 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.047214 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.043892 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.052510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196329
|
||
|
||
Printed all double excitations greater than 0.038142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7901 %
|
||
|
||
Double Excitation Contribution : 3.2099 %
|
||
|
||
||T1||/||T2|| : 5.4912
|
||
|
||
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 | | 0.966115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.036123 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.049654 |
|
||
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.039614 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.052872 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.044203 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.042234 |
|
||
| 1 5 6 5 | 2 10 1 1 | 40 50 | 6412 | -0.036695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.196764
|
||
|
||
Printed all double excitations greater than 0.035832
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7418396691 20.1864842581
|
||
2 0.8029963814 21.8506430532
|
||
3 0.9450788211 25.7169029098
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.370928538267151
|
||
@@ 6 2 -198.309771825979880
|
||
@@ 6 3 -198.167689386263163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3618 % / 0.7101 %
|
||
|
||
||T1||/||T2|| : 9.6066
|
||
|
||
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 | | 0.981746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025320 |
|
||
| 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.023462 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.021641 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.022937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198925
|
||
|
||
|
||
Printed all double excitations greater than 0.020707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2988 % / 0.7683 %
|
||
|
||
||T1||/||T2|| : 9.6285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.914953 |
|
||
| 5 2 | 2 1 | 16 | | -0.359575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.031924 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.024331 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.022677 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.020951 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.024552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198930
|
||
|
||
|
||
Printed all double excitations greater than 0.020660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3558 % / 0.7386 %
|
||
|
||
||T1||/||T2|| : 9.5065
|
||
|
||
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 | | 0.980137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.024461 |
|
||
| 6 1 1 1 | 2 7 2 2 | 9 20 | (+) 4761 | 0.023055 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.025005 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.022216 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.021410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198903
|
||
|
||
|
||
Printed all double excitations greater than 0.020923
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 43
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7609691035 20.7070226476
|
||
2 0.8555038003 23.2794426040
|
||
3 0.9540722056 25.9616253514
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.351799103856507
|
||
@@ 7 2 -198.257264407033432
|
||
@@ 7 3 -198.158696001739003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7587 %
|
||
|
||
Double Excitation Contribution : 3.2413 %
|
||
|
||
||T1||/||T2|| : 5.4636
|
||
|
||
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 | | 0.973091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.037668 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.051050 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.048845 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.038181 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.044179 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.041290 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.050787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.196732
|
||
|
||
Printed all double excitations greater than 0.036007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3630 %
|
||
|
||
Double Excitation Contribution : 3.6370 %
|
||
|
||
||T1||/||T2|| : 5.1474
|
||
|
||
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 | | 0.922878 |
|
||
| 5 3 | 2 1 | 19 | | -0.303311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.067150 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.047214 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.051605 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.052510 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.043892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196329
|
||
|
||
Printed all double excitations greater than 0.038142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7901 %
|
||
|
||
Double Excitation Contribution : 3.2099 %
|
||
|
||
||T1||/||T2|| : 5.4912
|
||
|
||
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 | | 0.966115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.036123 |
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.049654 |
|
||
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.039614 |
|
||
| 5 5 3 5 | 4 14 1 1 | 21 54 | 8607 | -0.036695 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.042234 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.044203 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.052872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.196764
|
||
|
||
Printed all double excitations greater than 0.035832
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 43
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7418396691 20.1864842581
|
||
2 0.8029963814 21.8506430532
|
||
3 0.9450788211 25.7169029098
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.370928538267151
|
||
@@ 7 2 -198.309771825979851
|
||
@@ 7 3 -198.167689386263163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3618 % / 0.7101 %
|
||
|
||
||T1||/||T2|| : 9.6066
|
||
|
||
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 | | 0.981746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025320 |
|
||
| 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.023462 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.021641 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.022937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198925
|
||
|
||
|
||
Printed all double excitations greater than 0.020707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2988 % / 0.7683 %
|
||
|
||
||T1||/||T2|| : 9.6285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.914953 |
|
||
| 5 3 | 2 1 | 19 | | -0.359575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.031924 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.024331 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.022677 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.024552 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.020951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198930
|
||
|
||
|
||
Printed all double excitations greater than 0.020660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3558 % / 0.7386 %
|
||
|
||
||T1||/||T2|| : 9.5065
|
||
|
||
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 | | 0.980137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.024461 |
|
||
| 1 1 7 1 | 10 10 1 2 | 51 23 | (+) 6963 | 0.023055 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.021410 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.022216 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.025005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198903
|
||
|
||
|
||
Printed all double excitations greater than 0.020923
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8824502365 24.0126924311
|
||
2 0.8832789145 24.0352419083
|
||
3 1.4172000765 38.5639757828
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.230317970887938
|
||
@@ 8 2 -198.229489292821512
|
||
@@ 8 3 -197.695568130912449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0457 %
|
||
|
||
Double Excitation Contribution : 2.9543 %
|
||
|
||
||T1||/||T2|| : 5.7314
|
||
|
||
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 | | 0.694774 |
|
||
| 3 6 | 1 1 | 24 | | 0.694749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | -0.036612 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | -0.036613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.197024
|
||
|
||
Printed all double excitations greater than 0.034376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1582 %
|
||
|
||
Double Excitation Contribution : 2.8418 %
|
||
|
||
||T1||/||T2|| : 5.8471
|
||
|
||
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 | | -0.694844 |
|
||
| 3 6 | 1 1 | 24 | | 0.694852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | -0.036529 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | 0.036529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.197138
|
||
|
||
Printed all double excitations greater than 0.033716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4798 %
|
||
|
||
Double Excitation Contribution : 4.5202 %
|
||
|
||
||T1||/||T2|| : 4.5960
|
||
|
||
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 | | 0.689764 |
|
||
| 7 2 | 1 1 | 7 | | 0.689706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.053520 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.053525 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.043056 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.043059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195428
|
||
|
||
Printed all double excitations greater than 0.042521
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8610637528 23.4307366072
|
||
2 0.8844101428 24.0660241961
|
||
3 1.4041979690 38.2101704408
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.251704454550747
|
||
@@ 8 2 -198.228358064525509
|
||
@@ 8 3 -197.708570238386585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3244 % / 0.6590 %
|
||
|
||
||T1||/||T2|| : 10.0340
|
||
|
||
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 | | 0.699679 |
|
||
| 3 6 | 1 1 | 24 | | 0.699678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009391 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009391 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004318 |
|
||
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | 0.004318 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005146 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005146 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.018024 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018024 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006236 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005797 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006236 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005796 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.013107 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.013107 |
|
||
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004112 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.006524 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.007253 |
|
||
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004112 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.006523 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.007253 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009418 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.007739 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.006172 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007739 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009418 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007810 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007810 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011604 |
|
||
| 1 7 5 6 | 11 2 1 1 | 53 25 | (-) 1709 | -0.004157 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.009359 |
|
||
| 2 7 6 6 | 5 2 1 1 | 60 25 | (-) 1716 | -0.004157 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014408 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005200 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009061 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007398 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007775 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.009359 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004401 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004401 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011604 |
|
||
| 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.004020 |
|
||
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004633 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005162 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005162 |
|
||
| 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | -0.004021 |
|
||
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.004633 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007398 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007775 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007590 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009061 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.006319 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.013566 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016971 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005546 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005142 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007406 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005070 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005428 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.005394 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005188 |
|
||
| 1 7 6 5 | 5 2 1 1 | 43 32 | (+) 4270 | -0.004029 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004580 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004792 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004200 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.004902 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007181 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.004752 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.006319 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.013566 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016971 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005546 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007407 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005070 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005142 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.005393 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005188 |
|
||
| 4 6 6 5 | 2 2 1 1 | 40 32 | (+) 7183 | -0.004029 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004580 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005428 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004200 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004902 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004792 |
|
||
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.004752 |
|
||
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.006172 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007590 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004949 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011761 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.005989 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004052 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.004425 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004749 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.007772 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006978 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007509 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.015334 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.012559 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014409 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.013384 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005200 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006010 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.004949 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.012559 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.005989 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004052 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.004425 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004749 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.007773 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006978 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007509 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.006010 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.013384 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.015335 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.199014
|
||
|
||
|
||
Printed all double excitations greater than 0.003967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3516 % / 0.7227 %
|
||
|
||
||T1||/||T2|| : 9.5961
|
||
|
||
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 | | -0.701173 |
|
||
| 3 6 | 1 1 | 24 | | 0.701175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009581 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009581 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004393 |
|
||
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004393 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005257 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.005256 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.018445 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.018445 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006811 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.006410 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.006811 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.006409 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.013510 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.013510 |
|
||
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004176 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007011 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.007768 |
|
||
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | 0.004176 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.007011 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.007769 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009708 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.007947 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.006520 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007948 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.009708 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007965 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007965 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.013902 |
|
||
| 1 7 5 6 | 11 2 1 1 | 53 25 | (-) 1709 | -0.004219 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.010821 |
|
||
| 2 7 6 6 | 5 2 1 1 | 60 25 | (-) 1716 | 0.004219 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.015381 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.005868 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009284 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.007964 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.008020 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.010821 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004914 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.004232 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.004914 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.013902 |
|
||
| 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.004665 |
|
||
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004205 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005279 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005279 |
|
||
| 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | 0.004665 |
|
||
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | 0.004205 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007964 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.008020 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007783 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.009284 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.006453 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.013948 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.017389 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.005623 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005139 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.007557 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005139 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.004630 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.005483 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.005262 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004630 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004847 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004392 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.004847 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.005552 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.005427 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.004365 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | -0.006453 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.013948 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.017389 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005623 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007558 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005139 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005139 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.005483 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005262 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004630 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.004630 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.004392 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.004847 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.004847 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.004365 |
|
||
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.006520 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007783 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005003 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011949 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006069 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.004475 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004829 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.007897 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.007082 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007623 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.015789 |
|
||
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | 0.004233 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015029 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015381 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.013817 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005868 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006091 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.005004 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.015030 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.006069 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004475 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.004829 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.007897 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.007082 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007623 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.006091 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.013817 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.015789 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.011949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.198923
|
||
|
||
|
||
Printed all double excitations greater than 0.004146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.2102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5702 % / 1.1136 %
|
||
|
||
||T1||/||T2|| : 7.6413
|
||
|
||
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 | | 0.698408 |
|
||
| 7 2 | 1 1 | 7 | | 0.698478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.027132 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.027130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198309
|
||
|
||
|
||
Printed all double excitations greater than 0.025952
|
||
|
||
|
||
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 : -199.1127682073690153
|
||
Iter. 1: Coupled cluster CCSD energy : -199.1107018916039806
|
||
Iter. 2: Coupled cluster CCSD energy : -199.1159949666316322
|
||
Iter. 3: Coupled cluster CCSD energy : -199.1163006425923072
|
||
Iter. 4: Coupled cluster CCSD energy : -199.1163342520221988
|
||
Iter. 5: Coupled cluster CCSD energy : -199.1163437217211083
|
||
Iter. 6: Coupled cluster CCSD energy : -199.1163404389701554
|
||
Iter. 7: Coupled cluster CCSD energy : -199.1163397214805570
|
||
Iter. 8: Coupled cluster CCSD energy : -199.1163395992770404
|
||
Iter. 9: Coupled cluster CCSD energy : -199.1163395695800205
|
||
Iter. 10: Coupled cluster CCSD energy : -199.1163395655669888
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.116339565567
|
||
Final 2-norm of the CC vector function: 2.34263809D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6219987271
|
||
|
||
Total RSTAR energy: -199.1127682074
|
||
|
||
Total CCSD energy: -199.1163395656
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 1.0551217122 28.7113222998
|
||
2 1.1218200576 30.5262766025
|
||
3 1.1705248065 31.8516002381
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.061217853336245
|
||
@@ 1 2 -197.994519507940680
|
||
@@ 1 3 -197.945814759024898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0082 %
|
||
|
||
Double Excitation Contribution : 3.9918 %
|
||
|
||
||T1||/||T2|| : 4.9042
|
||
|
||
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 | | -0.680728 |
|
||
| 7 7 | 1 1 | 62 | | 0.680728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.040411 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.040411 |
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.048793 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.056369 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.048793 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.056369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.195968
|
||
|
||
Printed all double excitations greater than 0.039959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6758 %
|
||
|
||
Double Excitation Contribution : 10.3242 %
|
||
|
||
||T1||/||T2|| : 2.9472
|
||
|
||
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 | | -0.428860 |
|
||
| 5 5 | 1 1 | 41 | | -0.280179 |
|
||
| 6 6 | 1 1 | 55 | | 0.545782 |
|
||
| 7 7 | 1 1 | 62 | | 0.545782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.132232 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.115625 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.132232 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.115625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.189395
|
||
|
||
Printed all double excitations greater than 0.064263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2499 %
|
||
|
||
Double Excitation Contribution : 4.7501 %
|
||
|
||
||T1||/||T2|| : 4.4779
|
||
|
||
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 | | 0.855944 |
|
||
| 6 6 | 1 1 | 55 | | 0.238296 |
|
||
| 7 7 | 1 1 | 62 | | 0.238296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.056363 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.052346 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.056363 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.052346 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.044255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9274
|
||
|
||
Printed all single excitations greater than 0.195192
|
||
|
||
Printed all double excitations greater than 0.043590
|
||
|
||
--------------------------
|
||
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 0.9793528462 26.6495465757
|
||
2 1.0286187158 27.9901390807
|
||
3 1.1207986421 30.4984824711
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.136986719344662
|
||
@@ 1 2 -198.087720849783778
|
||
@@ 1 3 -197.995540923506383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2971 % / 0.3596 %
|
||
|
||
||T1||/||T2|| : 12.2996
|
||
|
||
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 | | 0.218235 |
|
||
| 2 2 | 1 1 | 27 | | 0.240590 |
|
||
| 3 3 | 1 1 | 34 | | 0.240590 |
|
||
| 6 6 | 1 1 | 55 | | 0.627630 |
|
||
| 7 7 | 1 1 | 62 | | 0.627630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.022337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.016207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2142 % / 0.6449 %
|
||
|
||
||T1||/||T2|| : 10.7424
|
||
|
||
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 | | 0.676417 |
|
||
| 7 7 | 1 1 | 62 | | -0.676417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.029595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.199139
|
||
|
||
|
||
Printed all double excitations greater than 0.018538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9903 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2624 % / 0.7472 %
|
||
|
||
||T1||/||T2|| : 9.9017
|
||
|
||
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 | | 0.942170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.021237 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.020676 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.020676 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.026694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
|
||
Printed all single excitations greater than 0.198988
|
||
|
||
|
||
Printed all double excitations greater than 0.020096
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5025172112 13.6741889054
|
||
2 0.8884909596 24.1770688686
|
||
3 1.1348798581 30.8816518508
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.613822354393392
|
||
@@ 2 2 -198.227848605972696
|
||
@@ 2 3 -197.981459707471998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1131 %
|
||
|
||
Double Excitation Contribution : 2.8869 %
|
||
|
||
||T1||/||T2|| : 5.7999
|
||
|
||
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 | | 0.926475 |
|
||
| 5 6 | 2 1 | 39 | | -0.322161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.043047 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.050577 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.037397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.197092
|
||
|
||
Printed all double excitations greater than 0.033982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0405 %
|
||
|
||
Double Excitation Contribution : 3.9595 %
|
||
|
||
||T1||/||T2|| : 4.9250
|
||
|
||
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 | | 0.310086 |
|
||
| 5 6 | 2 1 | 39 | | 0.918243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.044306 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.063871 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.049583 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.050553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.196000
|
||
|
||
Printed all double excitations greater than 0.039797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8973 %
|
||
|
||
Double Excitation Contribution : 5.1027 %
|
||
|
||
||T1||/||T2|| : 4.3125
|
||
|
||
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 | | 0.963395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.052832 |
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.049963 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.055055 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.078879 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.084011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.194830
|
||
|
||
Printed all double excitations greater than 0.045179
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4402673410 11.9802837698
|
||
2 0.8631796531 23.4883131827
|
||
3 1.1010408520 29.9608456536
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.676072224611232
|
||
@@ 2 2 -198.253159912468192
|
||
@@ 2 3 -198.015298713604523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2085 % / 0.6817 %
|
||
|
||
||T1||/||T2|| : 10.5513
|
||
|
||
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 | | 0.919065 |
|
||
| 5 6 | 2 1 | 39 | | -0.367390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.019592 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.024901 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.023390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.199108
|
||
|
||
|
||
Printed all double excitations greater than 0.018871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2987 % / 0.9071 %
|
||
|
||
||T1||/||T2|| : 9.0516
|
||
|
||
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 | | 0.353309 |
|
||
| 5 6 | 2 1 | 39 | | 0.907200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.022216 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.025836 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.022487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4468 % / 1.1855 %
|
||
|
||
||T1||/||T2|| : 7.7629
|
||
|
||
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 | | 0.953064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.031153 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.029218 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.030953 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.039363 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.042412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
|
||
Printed all single excitations greater than 0.198361
|
||
|
||
|
||
Printed all double excitations greater than 0.025552
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5025172112 13.6741889054
|
||
2 0.8884909596 24.1770688686
|
||
3 1.1348798581 30.8816518508
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.613822354393392
|
||
@@ 3 2 -198.227848605972667
|
||
@@ 3 3 -197.981459707471998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1131 %
|
||
|
||
Double Excitation Contribution : 2.8869 %
|
||
|
||
||T1||/||T2|| : 5.7999
|
||
|
||
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 | | 0.926475 |
|
||
| 5 7 | 2 1 | 42 | | -0.322161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.050577 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.037397 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.043047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.197092
|
||
|
||
Printed all double excitations greater than 0.033982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0405 %
|
||
|
||
Double Excitation Contribution : 3.9595 %
|
||
|
||
||T1||/||T2|| : 4.9250
|
||
|
||
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 | | 0.310086 |
|
||
| 5 7 | 2 1 | 42 | | 0.918243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.044306 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.049583 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.063871 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.050553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.196000
|
||
|
||
Printed all double excitations greater than 0.039797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8973 %
|
||
|
||
Double Excitation Contribution : 5.1027 %
|
||
|
||
||T1||/||T2|| : 4.3125
|
||
|
||
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 | | 0.963395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.052832 |
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.049963 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.055055 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.078879 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.084011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.194830
|
||
|
||
Printed all double excitations greater than 0.045179
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4402673410 11.9802837698
|
||
2 0.8631796531 23.4883131827
|
||
3 1.1010408520 29.9608456536
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.676072224611232
|
||
@@ 3 2 -198.253159912468192
|
||
@@ 3 3 -198.015298713604551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2085 % / 0.6817 %
|
||
|
||
||T1||/||T2|| : 10.5513
|
||
|
||
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 | | 0.919065 |
|
||
| 5 7 | 2 1 | 42 | | -0.367390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.024901 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.019592 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.023390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.199108
|
||
|
||
|
||
Printed all double excitations greater than 0.018871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2987 % / 0.9071 %
|
||
|
||
||T1||/||T2|| : 9.0516
|
||
|
||
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 | | 0.353309 |
|
||
| 5 7 | 2 1 | 42 | | 0.907200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.025836 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.022216 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.022487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4468 % / 1.1855 %
|
||
|
||
||T1||/||T2|| : 7.7629
|
||
|
||
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 | | 0.953064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.029218 |
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.031153 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.030953 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.039363 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.042412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
|
||
Printed all single excitations greater than 0.198361
|
||
|
||
|
||
Printed all double excitations greater than 0.025552
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.0542786879 28.6883824419
|
||
2 1.0551220610 28.7113317915
|
||
3 1.1899026320 32.3788976917
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.062060877628511
|
||
@@ 4 2 -198.061217504521153
|
||
@@ 4 3 -197.926436933569875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0470 %
|
||
|
||
Double Excitation Contribution : 2.9530 %
|
||
|
||
||T1||/||T2|| : 5.7327
|
||
|
||
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 | | 0.680829 |
|
||
| 7 6 | 1 1 | 24 | | -0.680829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.035408 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.035408 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.035408 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.035408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.197025
|
||
|
||
Printed all double excitations greater than 0.034368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1305 %
|
||
|
||
Double Excitation Contribution : 4.8695 %
|
||
|
||
||T1||/||T2|| : 4.4200
|
||
|
||
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 | | 0.677610 |
|
||
| 7 6 | 1 1 | 24 | | 0.677610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.097138 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | -0.056111 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | -0.056111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.195070
|
||
|
||
Printed all double excitations greater than 0.044134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8427 %
|
||
|
||
Double Excitation Contribution : 96.1573 %
|
||
|
||
||T1||/||T2|| : 0.1999
|
||
|
||
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 | | 0.111612 |
|
||
| 3 2 | 1 1 | 7 | | 0.111612 |
|
||
| 6 7 | 1 1 | 31 | | 0.081582 |
|
||
| 7 6 | 1 1 | 24 | | 0.081582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.818301 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.320816 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.320816 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.213193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.039205
|
||
|
||
Printed all double excitations greater than 0.196120
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.0286182240 27.9901256979
|
||
2 1.0515347417 28.6137158675
|
||
3 1.1583711387 31.5208821141
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.087721341594801
|
||
@@ 4 2 -198.064804823831167
|
||
@@ 4 3 -197.957968426823186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2143 % / 0.6449 %
|
||
|
||
||T1||/||T2|| : 10.7424
|
||
|
||
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 | | 0.676416 |
|
||
| 7 6 | 1 1 | 24 | | 0.676417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005827 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004378 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005406 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.004965 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.004907 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005827 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.004965 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004907 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005406 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005866 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004465 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005957 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004378 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005957 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.005866 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004465 |
|
||
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.003760 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004125 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | -0.003879 |
|
||
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | -0.003879 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005526 |
|
||
| 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.003831 |
|
||
| 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.003831 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005526 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007158 |
|
||
| 4 5 1 5 | 2 4 1 1 | 2 44 | (-) 4509 | 0.003771 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005135 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.009677 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012200 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004106 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.009829 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.005155 |
|
||
| 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.003811 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005086 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.008982 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.006653 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009104 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.016308 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.014416 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.013284 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004141 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005135 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.014416 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007158 |
|
||
| 4 6 1 6 | 1 3 2 1 | 4 57 | (-) 4992 | 0.003771 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.009829 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.005155 |
|
||
| 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.003811 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004141 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005086 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.008982 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.006653 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009104 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.013284 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.016308 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.009677 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012200 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004106 |
|
||
| 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004150 |
|
||
| 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004150 |
|
||
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.003777 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.003777 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004376 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004376 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004021 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.007709 |
|
||
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.004487 |
|
||
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | -0.003762 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006349 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004021 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007709 |
|
||
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.004487 |
|
||
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | -0.003762 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.006860 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006349 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.011272 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.011626 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.013329 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016033 |
|
||
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.003966 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.011294 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007469 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004671 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.011272 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.011626 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.013329 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016033 |
|
||
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.003966 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008005 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.005783 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.006860 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008005 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.005783 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.011294 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007469 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004671 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.006062 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.006062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
|
||
Printed all single excitations greater than 0.199139
|
||
|
||
|
||
Printed all double excitations greater than 0.003708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2388 % / 1.4601 %
|
||
|
||
||T1||/||T2|| : 7.6066
|
||
|
||
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 | | -0.686101 |
|
||
| 7 6 | 1 1 | 24 | | 0.686101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.064874 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.034775 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.034775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.198294
|
||
|
||
|
||
Printed all double excitations greater than 0.026069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.9314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5172 % / 84.5514 %
|
||
|
||
||T1||/||T2|| : 0.4190
|
||
|
||
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 | | -0.157322 |
|
||
| 3 2 | 1 1 | 7 | | 0.157322 |
|
||
| 6 7 | 1 1 | 31 | | -0.222692 |
|
||
| 7 6 | 1 1 | 24 | | 0.222692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.777523 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.301230 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.301230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.077282
|
||
|
||
|
||
Printed all double excitations greater than 0.184465
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.8826327030 24.0176575982
|
||
2 0.8845014116 24.0685077461
|
||
3 0.9951984388 27.0807270824
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.233706862546057
|
||
@@ 5 2 -198.231838153936366
|
||
@@ 5 3 -198.121141126799756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6862 %
|
||
|
||
Double Excitation Contribution : 3.3138 %
|
||
|
||
||T1||/||T2|| : 5.4016
|
||
|
||
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 | | 0.496135 |
|
||
| 3 7 | 1 1 | 63 | | 0.496135 |
|
||
| 5 1 | 1 2 | 15 | | 0.646700 |
|
||
| 5 1 | 2 2 | 16 | | -0.209154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.037010 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.037010 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.050542 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.040198 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.040198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.196658
|
||
|
||
Printed all double excitations greater than 0.036408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8027 %
|
||
|
||
Double Excitation Contribution : 3.1973 %
|
||
|
||
||T1||/||T2|| : 5.5024
|
||
|
||
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 | | 0.693220 |
|
||
| 3 7 | 1 1 | 63 | | -0.693220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.057937 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.037272 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.057937 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.037272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.196777
|
||
|
||
Printed all double excitations greater than 0.035762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2088 %
|
||
|
||
Double Excitation Contribution : 3.7912 %
|
||
|
||
||T1||/||T2|| : 5.0376
|
||
|
||
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 | | -0.468009 |
|
||
| 3 7 | 1 1 | 63 | | -0.468009 |
|
||
| 5 1 | 1 2 | 15 | | 0.697787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.060900 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.040227 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.040227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.196172
|
||
|
||
Printed all double excitations greater than 0.038942
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7904185563 21.5083830229
|
||
2 0.8283580852 22.5407701193
|
||
3 0.8628292220 23.4787774666
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.325921009238442
|
||
@@ 5 2 -198.287981480383763
|
||
@@ 5 3 -198.253510343596645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1660 % / 0.5720 %
|
||
|
||
||T1||/||T2|| : 11.5980
|
||
|
||
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 | | 0.898866 |
|
||
| 5 1 | 2 2 | 16 | | -0.400217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006111 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.007687 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.006319 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003481 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005968 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004725 |
|
||
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | -0.004251 |
|
||
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.003944 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.008320 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005830 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005464 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005464 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013283 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.012724 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.006067 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.006761 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005374 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.004008 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.010543 |
|
||
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1048 | 0.003861 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.010543 |
|
||
| 5 1 1 1 | 6 3 2 2 | 20 16 | (-) 1055 | 0.003861 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.016530 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.008867 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.004917 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.004917 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.006438 |
|
||
| 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | -0.004138 |
|
||
| 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | 0.003581 |
|
||
| 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | 0.003581 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006110 |
|
||
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | 0.004176 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005968 |
|
||
| 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | 0.004416 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008958 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.007951 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.003960 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004414 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008101 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.010187 |
|
||
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.004524 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.004148 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.004914 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003538 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.003960 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004414 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004376 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008101 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.010187 |
|
||
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.004524 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.004148 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.004914 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003538 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004527 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.003706 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004527 |
|
||
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003708 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.010251 |
|
||
| 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | -0.004409 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005608 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003579 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005608 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003579 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010391 |
|
||
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.004600 |
|
||
| 3 5 7 5 | 3 5 1 1 | 65 45 | (-) 3101 | -0.003516 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005005 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.003720 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.003438 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009923 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.013965 |
|
||
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.006350 |
|
||
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004105 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005005 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.003720 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.003438 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009923 |
|
||
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004105 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.013965 |
|
||
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.006350 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007098 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.006253 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.004692 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.007092 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005285 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005065 |
|
||
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004225 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.003967 |
|
||
| 2 1 5 2 | 7 4 1 1 | 38 18 | (-) 5648 | 0.003455 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005531 |
|
||
| 2 4 5 3 | 7 2 1 1 | 38 29 | (-) 6242 | 0.003455 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005953 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008305 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005611 |
|
||
| 1 6 6 5 | 1 2 1 1 | 39 32 | (+) 6405 | -0.003460 |
|
||
| 1 6 6 5 | 1 3 1 1 | 39 33 | (+) 6459 | 0.003968 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004892 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004630 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004630 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007098 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.006253 |
|
||
| 4 4 6 2 | 3 1 1 1 | 41 15 | (-) 8405 | 0.003455 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.004692 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.007092 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005285 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005065 |
|
||
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004225 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.003967 |
|
||
| 4 1 6 3 | 3 4 1 1 | 41 21 | (-) 8729 | -0.003455 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005531 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005953 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008305 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005611 |
|
||
| 1 7 7 5 | 1 2 1 1 | 42 32 | (+) 9324 | -0.003460 |
|
||
| 1 7 7 5 | 1 3 1 1 | 42 33 | (+) 9378 | 0.003968 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004630 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004892 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.199261
|
||
|
||
|
||
Printed all double excitations greater than 0.003436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2916 % / 0.5323 %
|
||
|
||
||T1||/||T2|| : 10.9716
|
||
|
||
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 | | 0.686445 |
|
||
| 3 7 | 1 1 | 63 | | 0.686445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.008625 |
|
||
| 5 1 1 1 | 12 2 2 1 | 26 2 | (-) 95 | 0.005403 |
|
||
| 5 1 1 1 | 11 3 2 1 | 25 3 | (-) 163 | 0.003811 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.014330 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.014330 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | -0.015565 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | -0.015565 |
|
||
| 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | -0.003905 |
|
||
| 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | -0.003905 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.008625 |
|
||
| 6 1 2 1 | 5 2 1 1 | 33 2 | (-) 102 | 0.005403 |
|
||
| 6 1 2 1 | 4 3 1 1 | 32 3 | (-) 170 | 0.003811 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.007045 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004876 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005840 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.007045 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004876 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005840 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.003787 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1938 | -0.003894 |
|
||
| 3 2 7 2 | 6 2 1 1 | 68 28 | (-) 1931 | -0.005532 |
|
||
| 2 3 6 3 | 6 2 1 1 | 61 35 | (+) 2407 | -0.006689 |
|
||
| 2 3 6 3 | 6 2 1 1 | 61 35 | (-) 2407 | -0.003894 |
|
||
| 3 3 7 3 | 6 2 1 1 | 68 35 | (-) 2414 | -0.005532 |
|
||
| 1 5 5 5 | 12 2 1 1 | 54 42 | (-) 2883 | -0.004526 |
|
||
| 1 5 5 5 | 8 6 1 1 | 50 46 | (-) 3155 | -0.003786 |
|
||
| 2 5 6 5 | 6 2 1 1 | 61 42 | (-) 2890 | -0.004526 |
|
||
| 2 5 6 5 | 2 6 1 1 | 57 46 | (-) 3162 | -0.003786 |
|
||
| 5 6 1 6 | 1 1 2 1 | 15 55 | (+) 3741 | -0.003761 |
|
||
| 5 6 1 6 | 1 1 2 1 | 15 55 | (-) 3741 | 0.004380 |
|
||
| 5 6 1 6 | 14 1 2 1 | 28 55 | (+) 3754 | -0.005399 |
|
||
| 5 6 1 6 | 14 1 2 1 | 28 55 | (-) 3754 | 0.007536 |
|
||
| 5 6 1 6 | 2 2 1 1 | 2 56 | (-) 3797 | 0.005320 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.010413 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.013129 |
|
||
| 5 6 1 6 | 9 2 1 1 | 9 56 | (-) 3804 | 0.004282 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.006418 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006797 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | (-) 3767 | 0.003948 |
|
||
| 7 6 3 6 | 5 2 1 1 | 40 56 | (+) 3835 | 0.005746 |
|
||
| 7 6 3 6 | 5 2 1 1 | 40 56 | (-) 3835 | 0.008185 |
|
||
| 7 6 3 6 | 4 3 1 1 | 39 57 | (-) 3903 | -0.006877 |
|
||
| 1 6 5 6 | 1 1 1 1 | 43 55 | (-) 3769 | 0.003670 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | 0.005283 |
|
||
| 1 6 5 6 | 5 2 1 1 | 47 56 | (-) 3842 | 0.006757 |
|
||
| 1 6 5 6 | 4 3 1 1 | 46 57 | (-) 3910 | -0.005486 |
|
||
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004267 |
|
||
| 2 6 6 6 | 2 1 1 1 | 57 55 | (-) 3783 | -0.004420 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.017043 |
|
||
| 5 7 1 7 | 8 1 1 1 | 8 62 | (+) 4217 | -0.003761 |
|
||
| 5 7 1 7 | 8 1 1 1 | 8 62 | (-) 4217 | 0.004380 |
|
||
| 5 7 1 7 | 7 1 2 1 | 21 62 | (+) 4230 | -0.005399 |
|
||
| 5 7 1 7 | 7 1 2 1 | 21 62 | (-) 4230 | 0.007536 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.006418 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006797 |
|
||
| 5 7 1 7 | 2 2 1 1 | 2 63 | (-) 4280 | 0.005320 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.016401 |
|
||
| 6 7 2 7 | 5 2 1 1 | 33 63 | (+) 4311 | 0.005896 |
|
||
| 6 7 2 7 | 5 2 1 1 | 33 63 | (-) 4311 | 0.006757 |
|
||
| 6 7 2 7 | 4 3 1 1 | 32 64 | (-) 4379 | -0.005486 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | (-) 4250 | 0.003948 |
|
||
| 7 7 3 7 | 5 2 1 1 | 40 63 | (+) 4318 | 0.005746 |
|
||
| 7 7 3 7 | 5 2 1 1 | 40 63 | (-) 4318 | 0.008185 |
|
||
| 7 7 3 7 | 4 3 1 1 | 39 64 | (-) 4386 | -0.006877 |
|
||
| 1 7 5 7 | 1 1 1 1 | 43 62 | (-) 4252 | 0.003670 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | 0.005283 |
|
||
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004267 |
|
||
| 1 7 5 7 | 8 1 1 1 | 50 62 | (-) 4259 | -0.004420 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.013129 |
|
||
| 3 7 7 7 | 2 1 1 1 | 64 62 | (-) 4273 | 0.004282 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.017043 |
|
||
| 6 1 1 2 | 1 1 1 1 | 1 15 | (+) 5449 | 0.004811 |
|
||
| 6 1 1 2 | 1 1 1 1 | 1 15 | (-) 5449 | -0.003896 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.011353 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.016205 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.005364 |
|
||
| 2 1 5 2 | 7 2 1 1 | 38 16 | (-) 5540 | -0.004282 |
|
||
| 6 6 1 5 | 2 2 2 1 | 9 32 | (-) 6375 | -0.005348 |
|
||
| 5 6 2 5 | 1 2 1 1 | 15 32 | (+) 6381 | 0.006719 |
|
||
| 5 6 2 5 | 3 2 1 1 | 17 32 | (-) 6383 | 0.004642 |
|
||
| 5 6 2 5 | 14 2 1 1 | 28 32 | (-) 6394 | -0.004642 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (-) 6404 | 0.006109 |
|
||
| 1 6 6 5 | 1 2 1 1 | 39 32 | (+) 6405 | 0.004610 |
|
||
| 1 6 6 5 | 2 2 1 1 | 40 32 | (+) 6406 | -0.003749 |
|
||
| 1 6 6 5 | 3 2 1 1 | 41 32 | (-) 6407 | -0.005265 |
|
||
| 4 6 7 5 | 1 2 1 1 | 52 32 | (-) 6418 | -0.005265 |
|
||
| 5 5 2 6 | 1 2 1 1 | 15 39 | (-) 6759 | 0.005783 |
|
||
| 5 5 2 6 | 2 2 1 1 | 16 39 | (-) 6760 | 0.003718 |
|
||
| 5 5 2 6 | 3 2 1 1 | 17 39 | (-) 6761 | -0.004278 |
|
||
| 5 5 2 6 | 14 2 1 1 | 28 39 | (-) 6772 | 0.004278 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 18 | (+) 8527 | 0.004811 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 18 | (-) 8527 | -0.003896 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.011353 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.016205 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.005364 |
|
||
| 4 1 6 3 | 3 2 1 1 | 41 19 | (-) 8621 | -0.004282 |
|
||
| 7 7 1 5 | 2 2 2 1 | 9 32 | (-) 9291 | -0.005348 |
|
||
| 8 7 2 5 | 1 2 1 1 | 15 32 | (-) 9297 | -0.004642 |
|
||
| 5 7 3 5 | 1 2 1 1 | 18 32 | (+) 9300 | 0.006719 |
|
||
| 5 7 3 5 | 3 2 1 1 | 20 32 | (-) 9302 | -0.004642 |
|
||
| 3 7 5 5 | 7 2 1 1 | 38 32 | (-) 9320 | -0.005265 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (-) 9323 | 0.006109 |
|
||
| 1 7 7 5 | 1 2 1 1 | 42 32 | (+) 9324 | 0.004610 |
|
||
| 1 7 7 5 | 2 2 1 1 | 43 32 | (+) 9325 | -0.003749 |
|
||
| 1 7 7 5 | 3 2 1 1 | 44 32 | (-) 9326 | 0.005265 |
|
||
| 8 5 2 7 | 1 2 1 1 | 15 42 | (-) 9837 | 0.004278 |
|
||
| 5 5 3 7 | 1 2 1 1 | 18 42 | (-) 9840 | 0.005783 |
|
||
| 5 5 3 7 | 2 2 1 1 | 19 42 | (-) 9841 | 0.003718 |
|
||
| 5 5 3 7 | 3 2 1 1 | 20 42 | (-) 9842 | 0.004278 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (+) 11012 | 0.006689 |
|
||
| 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.016401 |
|
||
| 6 7 3 6 | 2 1 1 1 | 15 24 | (+) 11390 | -0.005896 |
|
||
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.010413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.199174
|
||
|
||
|
||
Printed all double excitations greater than 0.003631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2541 % / 0.7093 %
|
||
|
||
||T1||/||T2|| : 10.1391
|
||
|
||
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 | | 0.698908 |
|
||
| 3 7 | 1 1 | 63 | | -0.698908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.021155 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.021155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199034
|
||
|
||
|
||
Printed all double excitations greater than 0.019630
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7640800422 20.7916755950
|
||
2 0.8482608524 23.0823519656
|
||
3 0.9562055999 26.0196779629
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.352259523383850
|
||
@@ 6 2 -198.268078713142074
|
||
@@ 6 3 -198.160133965654978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5012 %
|
||
|
||
Double Excitation Contribution : 3.4988 %
|
||
|
||
||T1||/||T2|| : 5.2518
|
||
|
||
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 | | 0.970432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.038522 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.049343 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.048762 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.045433 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.037763 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.057886 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.041673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.196470
|
||
|
||
Printed all double excitations greater than 0.037410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4605 %
|
||
|
||
Double Excitation Contribution : 5.5395 %
|
||
|
||
||T1||/||T2|| : 4.1294
|
||
|
||
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 | | 0.906709 |
|
||
| 5 2 | 2 1 | 16 | | -0.313134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.081251 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.082753 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.057982 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.050613 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.048552 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.074204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.194382
|
||
|
||
Printed all double excitations greater than 0.047072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4693 %
|
||
|
||
Double Excitation Contribution : 3.5307 %
|
||
|
||
||T1||/||T2|| : 5.2271
|
||
|
||
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 | | 0.960742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.045060 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.046890 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.058357 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.043995 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.042961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.196438
|
||
|
||
Printed all double excitations greater than 0.037581
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7443674572 20.2552688714
|
||
2 0.7989603340 21.7408166164
|
||
3 0.9459835180 25.7415209648
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.371972108360296
|
||
@@ 6 2 -198.317379231589314
|
||
@@ 6 3 -198.170356047560404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2928 % / 0.7577 %
|
||
|
||
||T1||/||T2|| : 9.7053
|
||
|
||
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 | | 0.978562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.024982 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.024296 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.024992 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.021479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198947
|
||
|
||
|
||
Printed all double excitations greater than 0.020499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6974 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2353 % / 1.0673 %
|
||
|
||
||T1||/||T2|| : 8.7046
|
||
|
||
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 | | 0.903921 |
|
||
| 5 2 | 2 1 | 16 | | -0.372710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.038336 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.033639 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.025111 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.031958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198693
|
||
|
||
|
||
Printed all double excitations greater than 0.022826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2853 % / 0.8350 %
|
||
|
||
||T1||/||T2|| : 9.3950
|
||
|
||
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 | | 0.977587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.023057 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.026887 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.022615 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.023355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021168
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7640800422 20.7916755950
|
||
2 0.8482608524 23.0823519656
|
||
3 0.9562055999 26.0196779629
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.352259523383822
|
||
@@ 7 2 -198.268078713142074
|
||
@@ 7 3 -198.160133965654950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5012 %
|
||
|
||
Double Excitation Contribution : 3.4988 %
|
||
|
||
||T1||/||T2|| : 5.2518
|
||
|
||
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 | | 0.970432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.038522 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.049343 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.048762 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.037763 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.045433 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.041673 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.057886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.196470
|
||
|
||
Printed all double excitations greater than 0.037410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4605 %
|
||
|
||
Double Excitation Contribution : 5.5395 %
|
||
|
||
||T1||/||T2|| : 4.1294
|
||
|
||
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 | | 0.906709 |
|
||
| 5 3 | 2 1 | 19 | | -0.313134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.081251 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.057982 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.082753 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.050613 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.074204 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.048552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.194382
|
||
|
||
Printed all double excitations greater than 0.047072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4693 %
|
||
|
||
Double Excitation Contribution : 3.5307 %
|
||
|
||
||T1||/||T2|| : 5.2271
|
||
|
||
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 | | 0.960742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.046890 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.045060 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.042961 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.043995 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.058357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.196438
|
||
|
||
Printed all double excitations greater than 0.037581
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7443674572 20.2552688714
|
||
2 0.7989603340 21.7408166164
|
||
3 0.9459835180 25.7415209648
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.371972108360268
|
||
@@ 7 2 -198.317379231589314
|
||
@@ 7 3 -198.170356047560375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2928 % / 0.7577 %
|
||
|
||
||T1||/||T2|| : 9.7053
|
||
|
||
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 | | 0.978562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.024982 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.024296 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.021479 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.024992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198947
|
||
|
||
|
||
Printed all double excitations greater than 0.020499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6974 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2353 % / 1.0673 %
|
||
|
||
||T1||/||T2|| : 8.7046
|
||
|
||
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 | | 0.903921 |
|
||
| 5 3 | 2 1 | 19 | | -0.372710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.038336 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.033639 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.031958 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.025111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198693
|
||
|
||
|
||
Printed all double excitations greater than 0.022826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2853 % / 0.8350 %
|
||
|
||
||T1||/||T2|| : 9.3950
|
||
|
||
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 | | 0.977587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.023057 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.023355 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.022615 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.026887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021168
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.8845013095 24.0685049673
|
||
2 0.8852594995 24.0891363655
|
||
3 1.3872528054 37.7490690846
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.231838256055681
|
||
@@ 8 2 -198.231080066102265
|
||
@@ 8 3 -197.729086760146402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8027 %
|
||
|
||
Double Excitation Contribution : 3.1973 %
|
||
|
||
||T1||/||T2|| : 5.5024
|
||
|
||
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 | | 0.693221 |
|
||
| 3 6 | 1 1 | 24 | | 0.693221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.035810 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.035810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.196777
|
||
|
||
Printed all double excitations greater than 0.035762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9351 %
|
||
|
||
Double Excitation Contribution : 3.0649 %
|
||
|
||
||T1||/||T2|| : 5.6239
|
||
|
||
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 | | -0.693387 |
|
||
| 3 6 | 1 1 | 24 | | 0.693386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | -0.035233 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | 0.035233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.196911
|
||
|
||
Printed all double excitations greater than 0.035013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3057 %
|
||
|
||
Double Excitation Contribution : 85.6943 %
|
||
|
||
||T1||/||T2|| : 0.4086
|
||
|
||
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 | | -0.266900 |
|
||
| 7 2 | 1 1 | 7 | | 0.266900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.557716 |
|
||
| 1 4 6 2 | 4 1 1 1 | 42 15 | 3351 | -0.224798 |
|
||
| 1 4 6 2 | 3 2 1 1 | 41 16 | 3404 | -0.227494 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.557716 |
|
||
| 3 1 5 2 | 7 5 1 1 | 38 19 | 6479 | 0.227494 |
|
||
| 4 1 6 2 | 1 4 1 1 | 39 18 | 6426 | 0.224797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.075646
|
||
|
||
Printed all double excitations greater than 0.185142
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.8628261081 23.4786927345
|
||
2 0.8861642614 24.1137561889
|
||
3 1.3872452695 37.7488640221
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.253513457446530
|
||
@@ 8 2 -198.230175304210661
|
||
@@ 8 3 -197.729094296056815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2541 % / 0.7094 %
|
||
|
||
||T1||/||T2|| : 10.1385
|
||
|
||
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 | | 0.698909 |
|
||
| 3 6 | 1 1 | 24 | | 0.698909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.008900 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.008900 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004169 |
|
||
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | 0.004169 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005299 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005299 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.017804 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017804 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005277 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.004852 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005277 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004852 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.013580 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.013580 |
|
||
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004197 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.006264 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.007513 |
|
||
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004197 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.006264 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.007513 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008154 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.005961 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.005961 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008154 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.006626 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.006626 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.010443 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.006788 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.011959 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004435 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008255 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006118 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006721 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.006788 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004139 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004139 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.010443 |
|
||
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.003966 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005085 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005085 |
|
||
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.003966 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006118 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006721 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006818 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008255 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004822 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004081 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.013063 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015065 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.006176 |
|
||
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.004447 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005968 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005383 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.005783 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005171 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005968 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007048 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005065 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004717 |
|
||
| 6 8 1 6 | 2 2 2 1 | 9 39 | (-) 4614 | 0.003936 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005257 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.006278 |
|
||
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004141 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005401 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.003951 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.004058 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007211 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005321 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004822 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004081 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.013063 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015065 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.006176 |
|
||
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.004447 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005968 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.005783 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005171 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005383 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007048 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005065 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004717 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005968 |
|
||
| 7 5 1 6 | 2 5 2 1 | 9 42 | (-) 7692 | 0.003936 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006278 |
|
||
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004141 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005401 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005257 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.003951 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.004058 |
|
||
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005321 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006818 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005580 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011490 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007199 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004296 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005020 |
|
||
| 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | -0.004006 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004422 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.008792 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006184 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007112 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.017282 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.013587 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.011960 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.014103 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004435 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005100 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005580 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.013587 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007199 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004296 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.005020 |
|
||
| 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | 0.004006 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004422 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.008792 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006184 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007112 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005100 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.014103 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.017282 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.199034
|
||
|
||
|
||
Printed all double excitations greater than 0.003926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2826 % / 0.7771 %
|
||
|
||
||T1||/||T2|| : 9.6623
|
||
|
||
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 | | -0.700458 |
|
||
| 3 6 | 1 1 | 24 | | 0.700458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.008901 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008901 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004221 |
|
||
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004221 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005239 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.005239 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.017950 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.017950 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005831 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005516 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.005831 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.005516 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.013714 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.013714 |
|
||
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004206 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.006662 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.008196 |
|
||
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | 0.004206 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.006662 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.008196 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008502 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.006129 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006129 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.008502 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007140 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007140 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.013238 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.008046 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.012781 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.005150 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008384 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.006644 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.006668 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008046 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004756 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.004756 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.013238 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005218 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005218 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006644 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006668 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.006949 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.008384 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004705 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.013178 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015067 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.006209 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005454 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.005872 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005454 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.004953 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.007555 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.005357 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004953 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005436 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.005641 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005436 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.008843 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.005986 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.008562 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.007834 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.004686 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.004924 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | -0.004705 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.013178 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.015068 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006209 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.005872 |
|
||
| 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 | 0.007555 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005357 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004953 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.004953 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.005641 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.005436 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.005436 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.005986 |
|
||
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.004924 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.007834 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006949 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005641 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011463 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007215 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004391 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005119 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004292 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.008993 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006090 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007031 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.017735 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.016655 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.012781 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.014351 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005150 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005164 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.005641 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.016655 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.007215 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | -0.004391 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005119 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.004292 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.008993 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006090 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007031 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.005164 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.014351 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.017735 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.011463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.198937
|
||
|
||
|
||
Printed all double excitations greater than 0.004118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.7545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4703 % / 34.7752 %
|
||
|
||
||T1||/||T2|| : 1.3554
|
||
|
||
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 | | 0.567405 |
|
||
| 7 2 | 1 1 | 7 | | 0.567370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.348323 |
|
||
| 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | 0.139174 |
|
||
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | 0.146218 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.348329 |
|
||
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | 0.146220 |
|
||
| 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | 0.139177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.160940
|
||
|
||
|
||
Printed all double excitations greater than 0.118736
|
||
|
||
|
||
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 : -199.1163395655669888
|
||
Iter. 1: Coupled cluster CC3 energy : -199.1282678510069957
|
||
Iter. 2: Coupled cluster CC3 energy : -199.1279596550079134
|
||
Iter. 3: Coupled cluster CC3 energy : -199.1281720722774651
|
||
Iter. 4: Coupled cluster CC3 energy : -199.1281879887650064
|
||
Iter. 5: Coupled cluster CC3 energy : -199.1281811758895230
|
||
Iter. 6: Coupled cluster CC3 energy : -199.1281817238888152
|
||
Iter. 7: Coupled cluster CC3 energy : -199.1281816294005296
|
||
Iter. 8: Coupled cluster CC3 energy : -199.1281815845286189
|
||
Iter. 9: Coupled cluster CC3 energy : -199.1281815866038869
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.128181586604
|
||
Final 2-norm of the CC vector function: 2.33421030D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6219987271
|
||
|
||
Total RSTAR energy: -199.1163395656
|
||
|
||
Total CC3 energy: -199.1281815866
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 1.170525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0090589238 27.4578900672
|
||
2 1.0304829306 28.0408669464
|
||
3 1.0654900512 28.9934591559
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.119122662761384
|
||
@@ 1 2 -198.097698656003786
|
||
@@ 1 3 -198.062691535375563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.0283 %
|
||
|
||
Double Excitation Contribution : 82.9717 %
|
||
|
||
||T1||/||T2|| : 0.4530
|
||
|
||
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 | | 0.289542 |
|
||
| 7 7 | 1 1 | 62 | | -0.289542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.484336 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.383070 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.484336 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.383070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.082531
|
||
|
||
Printed all double excitations greater than 0.182178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.6612 %
|
||
|
||
Double Excitation Contribution : 86.3388 %
|
||
|
||
||T1||/||T2|| : 0.3978
|
||
|
||
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 | | 0.255425 |
|
||
| 5 5 | 2 1 | 42 | | -0.074765 |
|
||
| 6 6 | 1 1 | 55 | | -0.170684 |
|
||
| 7 7 | 1 1 | 62 | | -0.170684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.491164 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.383922 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.491164 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.383922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.073922
|
||
|
||
Printed all double excitations greater than 0.185837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7002 %
|
||
|
||
Double Excitation Contribution : 10.2998 %
|
||
|
||
||T1||/||T2|| : 2.9511
|
||
|
||
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 | | -0.655083 |
|
||
| 7 7 | 1 1 | 62 | | 0.655083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.155138 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.094830 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.155138 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.094830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
Printed all single excitations greater than 0.189420
|
||
|
||
Printed all double excitations greater than 0.064187
|
||
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= 1.065490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.012027 27.538668
|
||
2 1.033327 28.118250
|
||
3 1.065860 29.003528
|
||
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= 1.065860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.012018 27.538420
|
||
2 1.033319 28.118027
|
||
3 1.065859 29.003503
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.062322443653983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.9508 %
|
||
|
||
Double Excitation Contribution : 81.0492 %
|
||
|
||
||T1||/||T2|| : 0.4835
|
||
|
||
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 | | 0.305350 |
|
||
| 7 7 | 1 1 | 62 | | -0.305350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.477355 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.379464 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.477355 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.379464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.087065
|
||
|
||
Printed all double excitations greater than 0.180055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.2221 %
|
||
|
||
Double Excitation Contribution : 85.7779 %
|
||
|
||
||T1||/||T2|| : 0.4072
|
||
|
||
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 | | 0.258320 |
|
||
| 6 6 | 1 1 | 55 | | -0.175664 |
|
||
| 7 7 | 1 1 | 62 | | -0.175664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.488734 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.383276 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.488734 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.383276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.075424
|
||
|
||
Printed all double excitations greater than 0.185233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8348 %
|
||
|
||
Double Excitation Contribution : 11.1652 %
|
||
|
||
||T1||/||T2|| : 2.8207
|
||
|
||
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 | | -0.651802 |
|
||
| 7 7 | 1 1 | 62 | | 0.651802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.163648 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.102180 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.163648 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.102180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.188504
|
||
|
||
Printed all double excitations greater than 0.066829
|
||
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= 1.033319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.012900 27.562398
|
||
2 1.034174 28.141318
|
||
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= 1.034174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.012881 27.561887
|
||
2 1.034156 28.140811
|
||
|
||
Converged root to diff. 0.000019 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.094025773088617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.5810 %
|
||
|
||
Double Excitation Contribution : 80.4190 %
|
||
|
||
||T1||/||T2|| : 0.4934
|
||
|
||
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 | | 0.310364 |
|
||
| 7 7 | 1 1 | 62 | | -0.310364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.475092 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.378234 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.475092 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.378234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.088501
|
||
|
||
Printed all double excitations greater than 0.179353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3965 %
|
||
|
||
Double Excitation Contribution : 85.6035 %
|
||
|
||
||T1||/||T2|| : 0.4101
|
||
|
||
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 | | 0.259238 |
|
||
| 6 6 | 1 1 | 55 | | -0.177166 |
|
||
| 7 7 | 1 1 | 62 | | -0.177166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.487973 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.383089 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.487973 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.383089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9485
|
||
|
||
Printed all single excitations greater than 0.075885
|
||
|
||
Printed all double excitations greater than 0.185044
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.012881
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.013446 27.577260
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.013446
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.013433 27.576928
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.114748096285240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.9834 %
|
||
|
||
Double Excitation Contribution : 80.0166 %
|
||
|
||
||T1||/||T2|| : 0.4997
|
||
|
||
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 | | 0.313517 |
|
||
| 7 7 | 1 1 | 62 | | -0.313517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.473637 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.377454 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.473637 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.377454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.089406
|
||
|
||
Printed all double excitations greater than 0.178904
|
||
|
||
--------------------------
|
||
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= 1.120799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9818267714 26.7168655034
|
||
2 1.0303947921 28.0384685753
|
||
3 1.1208307704 30.4993567275
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.146354815234162
|
||
@@ 1 2 -198.097786794520317
|
||
@@ 1 3 -198.007350816210476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2221 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3609 % / 0.4170 %
|
||
|
||
||T1||/||T2|| : 11.2939
|
||
|
||
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 | | 0.219939 |
|
||
| 2 2 | 1 1 | 27 | | 0.241553 |
|
||
| 3 3 | 1 1 | 34 | | 0.241553 |
|
||
| 6 6 | 1 1 | 55 | | 0.626531 |
|
||
| 7 7 | 1 1 | 62 | | 0.626531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.025762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.199221
|
||
|
||
|
||
Printed all double excitations greater than 0.017640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2586 % / 0.7706 %
|
||
|
||
||T1||/||T2|| : 9.8061
|
||
|
||
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 | | 0.675302 |
|
||
| 7 7 | 1 1 | 62 | | -0.675302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.034008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.020290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7647 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3231 % / 0.9122 %
|
||
|
||
||T1||/||T2|| : 8.9415
|
||
|
||
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 | | 0.939983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.024115 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.024163 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.024163 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.029300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9414
|
||
|
||
|
||
Printed all single excitations greater than 0.198761
|
||
|
||
|
||
Printed all double excitations greater than 0.022229
|
||
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= 1.120831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.981827 26.716867
|
||
2 1.030395 28.038470
|
||
3 1.120831 30.499358
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.007350752816848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2221 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3609 % / 0.4170 %
|
||
|
||
||T1||/||T2|| : 11.2939
|
||
|
||
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 | | 0.219939 |
|
||
| 2 2 | 1 1 | 27 | | 0.241553 |
|
||
| 3 3 | 1 1 | 34 | | 0.241553 |
|
||
| 6 6 | 1 1 | 55 | | 0.626531 |
|
||
| 7 7 | 1 1 | 62 | | 0.626531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.025762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.199221
|
||
|
||
|
||
Printed all double excitations greater than 0.017640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2586 % / 0.7706 %
|
||
|
||
||T1||/||T2|| : 9.8061
|
||
|
||
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 | | 0.675302 |
|
||
| 7 7 | 1 1 | 62 | | -0.675302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.034008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.020290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7647 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3231 % / 0.9122 %
|
||
|
||
||T1||/||T2|| : 8.9415
|
||
|
||
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 | | 0.939983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.024115 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.024163 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.024163 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.029300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9414
|
||
|
||
|
||
Printed all single excitations greater than 0.198761
|
||
|
||
|
||
Printed all double excitations greater than 0.022229
|
||
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= 1.030395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.981733 26.714315
|
||
2 1.030311 28.036181
|
||
|
||
Converged root to diff. 0.000084 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.097870843121541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2247 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3594 % / 0.4159 %
|
||
|
||
||T1||/||T2|| : 11.3129
|
||
|
||
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 | | 0.219933 |
|
||
| 2 2 | 1 1 | 27 | | 0.241494 |
|
||
| 3 3 | 1 1 | 34 | | 0.241494 |
|
||
| 6 6 | 1 1 | 55 | | 0.626564 |
|
||
| 7 7 | 1 1 | 62 | | 0.626564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.025678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.199223
|
||
|
||
|
||
Printed all double excitations greater than 0.017610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2576 % / 0.7679 %
|
||
|
||
||T1||/||T2|| : 9.8241
|
||
|
||
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 | | 0.675338 |
|
||
| 7 7 | 1 1 | 62 | | -0.675338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.033905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
|
||
Printed all single excitations greater than 0.198972
|
||
|
||
|
||
Printed all double excitations greater than 0.020253
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.981733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.981687 26.713051
|
||
|
||
Converged root to diff. 0.000046 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.146494984246914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3587 % / 0.4153 %
|
||
|
||
||T1||/||T2|| : 11.3219
|
||
|
||
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 | | 0.219930 |
|
||
| 2 2 | 1 1 | 27 | | 0.241463 |
|
||
| 3 3 | 1 1 | 34 | | 0.241463 |
|
||
| 6 6 | 1 1 | 55 | | 0.626583 |
|
||
| 7 7 | 1 1 | 62 | | 0.626583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.025642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.199224
|
||
|
||
|
||
Printed all double excitations greater than 0.017596
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.134880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5024244293 13.6716641825
|
||
2 0.8879230434 24.1616150827
|
||
3 1.1339291013 30.8557804435
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.625757157289712
|
||
@@ 2 2 -198.240258543207830
|
||
@@ 2 3 -197.994252485260745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6512 %
|
||
|
||
Double Excitation Contribution : 3.3488 %
|
||
|
||
||T1||/||T2|| : 5.3723
|
||
|
||
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 | | 0.922839 |
|
||
| 5 6 | 2 1 | 39 | | -0.325276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.048735 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055807 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.039520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196623
|
||
|
||
Printed all double excitations greater than 0.036600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9053 %
|
||
|
||
Double Excitation Contribution : 5.0947 %
|
||
|
||
||T1||/||T2|| : 4.3160
|
||
|
||
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 | | 0.313817 |
|
||
| 5 6 | 2 1 | 39 | | 0.910677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.046231 |
|
||
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.045932 |
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051725 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.078185 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.062576 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.055399 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.045669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.194839
|
||
|
||
Printed all double excitations greater than 0.045143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1083 %
|
||
|
||
Double Excitation Contribution : 6.8917 %
|
||
|
||
||T1||/||T2|| : 3.6756
|
||
|
||
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 | | 0.955314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060333 |
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.057802 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.068334 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.103090 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.099394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.192985
|
||
|
||
Printed all double excitations greater than 0.052504
|
||
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= 1.133929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502424 13.671662
|
||
2 0.887922 24.161587
|
||
3 1.133927 30.855735
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.994254158038729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6512 %
|
||
|
||
Double Excitation Contribution : 3.3488 %
|
||
|
||
||T1||/||T2|| : 5.3723
|
||
|
||
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 | | 0.922839 |
|
||
| 5 6 | 2 1 | 39 | | -0.325273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.048735 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055807 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.039520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196623
|
||
|
||
Printed all double excitations greater than 0.036600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9053 %
|
||
|
||
Double Excitation Contribution : 5.0947 %
|
||
|
||
||T1||/||T2|| : 4.3160
|
||
|
||
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 | | 0.313812 |
|
||
| 5 6 | 2 1 | 39 | | 0.910679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.046231 |
|
||
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.045932 |
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051725 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.078185 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.062576 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.055399 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.045669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.194839
|
||
|
||
Printed all double excitations greater than 0.045143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1083 %
|
||
|
||
Double Excitation Contribution : 6.8917 %
|
||
|
||
||T1||/||T2|| : 3.6756
|
||
|
||
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 | | 0.955314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060333 |
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.057802 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.068334 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.103090 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.099394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.192985
|
||
|
||
Printed all double excitations greater than 0.052504
|
||
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= 0.887922
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502482 13.673226
|
||
2 0.887855 24.159775
|
||
|
||
Converged root to diff. 0.000067 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.240326152502178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6735 %
|
||
|
||
Double Excitation Contribution : 3.3265 %
|
||
|
||
||T1||/||T2|| : 5.3909
|
||
|
||
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 | | 0.923160 |
|
||
| 5 6 | 2 1 | 39 | | -0.324730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.048510 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055609 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.039442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.196645
|
||
|
||
Printed all double excitations greater than 0.036477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9822 %
|
||
|
||
Double Excitation Contribution : 5.0178 %
|
||
|
||
||T1||/||T2|| : 4.3508
|
||
|
||
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 | | 0.312957 |
|
||
| 5 6 | 2 1 | 39 | | 0.911416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.045680 |
|
||
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.045372 |
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051239 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.077159 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.061597 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.055233 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.045260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.194918
|
||
|
||
Printed all double excitations greater than 0.044801
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.502482
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502586 13.676066
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.502586
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502586 13.676066
|
||
|
||
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 -198.625595388970339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7041 %
|
||
|
||
Double Excitation Contribution : 3.2959 %
|
||
|
||
||T1||/||T2|| : 5.4167
|
||
|
||
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 | | 0.923580 |
|
||
| 5 6 | 2 1 | 39 | | -0.324037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.048184 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055328 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.039336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.196677
|
||
|
||
Printed all double excitations greater than 0.036309
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.101041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4404017664 11.9839416711
|
||
2 0.8631233763 23.4867818125
|
||
3 1.1004917194 29.9459029972
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.687779820244714
|
||
@@ 2 2 -198.265058210326060
|
||
@@ 2 3 -198.027689867178822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2402 % / 0.7986 %
|
||
|
||
||T1||/||T2|| : 9.7603
|
||
|
||
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 | | 0.916607 |
|
||
| 5 6 | 2 1 | 39 | | -0.371310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.022406 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027444 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.026191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198958
|
||
|
||
|
||
Printed all double excitations greater than 0.020384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3891 % / 1.1749 %
|
||
|
||
||T1||/||T2|| : 7.9335
|
||
|
||
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 | | 0.359077 |
|
||
| 5 6 | 2 1 | 39 | | 0.902637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.026196 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.027033 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.026027 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.032571 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.025552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.198430
|
||
|
||
|
||
Printed all double excitations greater than 0.025012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6208 % / 1.6345 %
|
||
|
||
||T1||/||T2|| : 6.5833
|
||
|
||
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 | | 0.951980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.036625 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.037606 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.039671 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.051108 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.050116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.197732
|
||
|
||
|
||
Printed all double excitations greater than 0.030035
|
||
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= 1.100492
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440401 11.983931
|
||
2 0.863122 23.486741
|
||
3 1.100490 29.945849
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.027691869784491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2402 % / 0.7986 %
|
||
|
||
||T1||/||T2|| : 9.7603
|
||
|
||
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 | | 0.916607 |
|
||
| 5 6 | 2 1 | 39 | | -0.371308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.022406 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027444 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.026191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198958
|
||
|
||
|
||
Printed all double excitations greater than 0.020384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3891 % / 1.1749 %
|
||
|
||
||T1||/||T2|| : 7.9335
|
||
|
||
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 | | 0.359074 |
|
||
| 5 6 | 2 1 | 39 | | 0.902638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.026196 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.027033 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.026027 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.032571 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.025552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.198430
|
||
|
||
|
||
Printed all double excitations greater than 0.025012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6208 % / 1.6345 %
|
||
|
||
||T1||/||T2|| : 6.5833
|
||
|
||
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 | | 0.951981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.036625 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.037606 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.039671 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.051108 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.050116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.197732
|
||
|
||
|
||
Printed all double excitations greater than 0.030035
|
||
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= 0.863122
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440463 11.985615
|
||
2 0.863007 23.483613
|
||
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= 0.863007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440463 11.985613
|
||
2 0.863007 23.483606
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.265174933827780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9683 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2387 % / 0.7930 %
|
||
|
||
||T1||/||T2|| : 9.7942
|
||
|
||
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 | | 0.916866 |
|
||
| 5 6 | 2 1 | 39 | | -0.370783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.022282 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027347 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.026046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198966
|
||
|
||
|
||
Printed all double excitations greater than 0.020315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3832 % / 1.1579 %
|
||
|
||
||T1||/||T2|| : 7.9931
|
||
|
||
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 | | 0.358224 |
|
||
| 5 6 | 2 1 | 39 | | 0.903157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.025932 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.026633 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.025596 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.032105 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.025386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198453
|
||
|
||
|
||
Printed all double excitations greater than 0.024828
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.440463
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440592 11.989121
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.440592
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440592 11.989123
|
||
|
||
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 -198.687589411111787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9796 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2364 % / 0.7840 %
|
||
|
||
||T1||/||T2|| : 9.8489
|
||
|
||
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 | | 0.917233 |
|
||
| 5 6 | 2 1 | 39 | | -0.370058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.022075 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027187 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.025804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198977
|
||
|
||
|
||
Printed all double excitations greater than 0.020203
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.134880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5024244293 13.6716641825
|
||
2 0.8879230434 24.1616150827
|
||
3 1.1339291013 30.8557804435
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.625757157289712
|
||
@@ 3 2 -198.240258543207801
|
||
@@ 3 3 -197.994252485260745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6512 %
|
||
|
||
Double Excitation Contribution : 3.3488 %
|
||
|
||
||T1||/||T2|| : 5.3723
|
||
|
||
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 | | 0.922839 |
|
||
| 5 7 | 2 1 | 42 | | -0.325276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055807 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.039520 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.048735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196623
|
||
|
||
Printed all double excitations greater than 0.036600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9053 %
|
||
|
||
Double Excitation Contribution : 5.0947 %
|
||
|
||
||T1||/||T2|| : 4.3160
|
||
|
||
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 | | 0.313817 |
|
||
| 5 7 | 2 1 | 42 | | 0.910677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051725 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.062576 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.078185 |
|
||
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.045932 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.046231 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.055399 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.045669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.194839
|
||
|
||
Printed all double excitations greater than 0.045143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1083 %
|
||
|
||
Double Excitation Contribution : 6.8917 %
|
||
|
||
||T1||/||T2|| : 3.6756
|
||
|
||
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 | | 0.955314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060333 |
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.057802 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.068334 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.103090 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.099394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.192985
|
||
|
||
Printed all double excitations greater than 0.052504
|
||
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= 1.133929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502424 13.671662
|
||
2 0.887922 24.161587
|
||
3 1.133927 30.855735
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.994254158038700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6512 %
|
||
|
||
Double Excitation Contribution : 3.3488 %
|
||
|
||
||T1||/||T2|| : 5.3723
|
||
|
||
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 | | 0.922839 |
|
||
| 5 7 | 2 1 | 42 | | -0.325273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055807 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.039520 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.048735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196623
|
||
|
||
Printed all double excitations greater than 0.036600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9053 %
|
||
|
||
Double Excitation Contribution : 5.0947 %
|
||
|
||
||T1||/||T2|| : 4.3160
|
||
|
||
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 | | 0.313812 |
|
||
| 5 7 | 2 1 | 42 | | 0.910679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051725 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.062576 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.078185 |
|
||
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.045932 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.046231 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.055399 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.045669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.194839
|
||
|
||
Printed all double excitations greater than 0.045143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1083 %
|
||
|
||
Double Excitation Contribution : 6.8917 %
|
||
|
||
||T1||/||T2|| : 3.6756
|
||
|
||
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 | | 0.955314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060333 |
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.057802 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.068334 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.103090 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.099394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.192985
|
||
|
||
Printed all double excitations greater than 0.052504
|
||
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= 0.887922
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502482 13.673226
|
||
2 0.887855 24.159775
|
||
|
||
Converged root to diff. 0.000067 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.240326152502178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6735 %
|
||
|
||
Double Excitation Contribution : 3.3265 %
|
||
|
||
||T1||/||T2|| : 5.3909
|
||
|
||
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 | | 0.923160 |
|
||
| 5 7 | 2 1 | 42 | | -0.324730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055609 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.039442 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.048510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.196645
|
||
|
||
Printed all double excitations greater than 0.036477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9822 %
|
||
|
||
Double Excitation Contribution : 5.0178 %
|
||
|
||
||T1||/||T2|| : 4.3508
|
||
|
||
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 | | 0.312957 |
|
||
| 5 7 | 2 1 | 42 | | 0.911416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051239 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.061597 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.077159 |
|
||
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.045372 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.045680 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.055233 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.045260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.194918
|
||
|
||
Printed all double excitations greater than 0.044801
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.502482
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502586 13.676066
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.502586
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502586 13.676066
|
||
|
||
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 -198.625595388970311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7041 %
|
||
|
||
Double Excitation Contribution : 3.2959 %
|
||
|
||
||T1||/||T2|| : 5.4167
|
||
|
||
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 | | 0.923580 |
|
||
| 5 7 | 2 1 | 42 | | -0.324037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055328 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.039336 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.048184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.196677
|
||
|
||
Printed all double excitations greater than 0.036309
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.101041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4404017664 11.9839416711
|
||
2 0.8631233763 23.4867818125
|
||
3 1.1004917194 29.9459029972
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.687779820244714
|
||
@@ 3 2 -198.265058210326060
|
||
@@ 3 3 -198.027689867178822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2402 % / 0.7986 %
|
||
|
||
||T1||/||T2|| : 9.7603
|
||
|
||
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 | | 0.916607 |
|
||
| 5 7 | 2 1 | 42 | | -0.371310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027444 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.022406 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.026191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198958
|
||
|
||
|
||
Printed all double excitations greater than 0.020384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3891 % / 1.1749 %
|
||
|
||
||T1||/||T2|| : 7.9335
|
||
|
||
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 | | 0.359077 |
|
||
| 5 7 | 2 1 | 42 | | 0.902637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.032571 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.027033 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.026196 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.026027 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.025552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.198430
|
||
|
||
|
||
Printed all double excitations greater than 0.025012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6208 % / 1.6345 %
|
||
|
||
||T1||/||T2|| : 6.5833
|
||
|
||
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 | | 0.951980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.037606 |
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.036625 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.039671 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.051108 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.050116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.197732
|
||
|
||
|
||
Printed all double excitations greater than 0.030035
|
||
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= 1.100492
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440401 11.983931
|
||
2 0.863122 23.486741
|
||
3 1.100490 29.945849
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.027691869784491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2402 % / 0.7986 %
|
||
|
||
||T1||/||T2|| : 9.7603
|
||
|
||
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 | | 0.916607 |
|
||
| 5 7 | 2 1 | 42 | | -0.371308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027444 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.022406 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.026191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198958
|
||
|
||
|
||
Printed all double excitations greater than 0.020384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3891 % / 1.1749 %
|
||
|
||
||T1||/||T2|| : 7.9335
|
||
|
||
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 | | 0.359074 |
|
||
| 5 7 | 2 1 | 42 | | 0.902638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.032571 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.027033 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.026196 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.026027 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.025552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.198430
|
||
|
||
|
||
Printed all double excitations greater than 0.025012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6208 % / 1.6345 %
|
||
|
||
||T1||/||T2|| : 6.5833
|
||
|
||
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 | | 0.951981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.037606 |
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.036625 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.039671 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.051108 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.050116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.197732
|
||
|
||
|
||
Printed all double excitations greater than 0.030035
|
||
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= 0.863122
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440463 11.985615
|
||
2 0.863007 23.483613
|
||
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= 0.863007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440463 11.985613
|
||
2 0.863007 23.483606
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.265174933827780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9683 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2387 % / 0.7930 %
|
||
|
||
||T1||/||T2|| : 9.7942
|
||
|
||
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 | | 0.916866 |
|
||
| 5 7 | 2 1 | 42 | | -0.370783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027347 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.022282 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.026046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198966
|
||
|
||
|
||
Printed all double excitations greater than 0.020315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3832 % / 1.1579 %
|
||
|
||
||T1||/||T2|| : 7.9931
|
||
|
||
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 | | 0.358224 |
|
||
| 5 7 | 2 1 | 42 | | 0.903157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.032105 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.026633 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.025932 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.025596 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.025386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198453
|
||
|
||
|
||
Printed all double excitations greater than 0.024828
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.440463
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440592 11.989121
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.440592
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440592 11.989123
|
||
|
||
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 -198.687589411111759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9796 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2364 % / 0.7840 %
|
||
|
||
||T1||/||T2|| : 9.8489
|
||
|
||
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 | | 0.917233 |
|
||
| 5 7 | 2 1 | 42 | | -0.370058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027187 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.022075 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.025804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198977
|
||
|
||
|
||
Printed all double excitations greater than 0.020203
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.189903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0084886779 27.4423728862
|
||
2 1.0558935621 28.7323254039
|
||
3 1.0654252659 28.9916962580
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.119692908687540
|
||
@@ 4 2 -198.072288024476592
|
||
@@ 4 3 -198.062756320681018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1700 %
|
||
|
||
Double Excitation Contribution : 88.8300 %
|
||
|
||
||T1||/||T2|| : 0.3546
|
||
|
||
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 | | -0.234517 |
|
||
| 7 6 | 1 1 | 24 | | -0.234517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.794562 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.313914 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.313914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.066843
|
||
|
||
Printed all double excitations greater than 0.188499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4623 %
|
||
|
||
Double Excitation Contribution : 3.5377 %
|
||
|
||
||T1||/||T2|| : 5.2218
|
||
|
||
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 | | 0.678438 |
|
||
| 7 6 | 1 1 | 24 | | -0.678438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.040502 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040502 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.040502 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.040502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.196430
|
||
|
||
Printed all double excitations greater than 0.037617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2601 %
|
||
|
||
Double Excitation Contribution : 14.7399 %
|
||
|
||
||T1||/||T2|| : 2.4051
|
||
|
||
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 | | 0.638689 |
|
||
| 7 6 | 1 1 | 24 | | 0.638689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.299251 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.091080 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.091080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.184673
|
||
|
||
Printed all double excitations greater than 0.076785
|
||
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= 1.065425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.012031 27.538751
|
||
2 1.055777 28.729142
|
||
3 1.065861 29.003555
|
||
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= 1.065861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.012019 27.538427
|
||
2 1.055777 28.729158
|
||
3 1.065860 29.003516
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.062321955923380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.8236 %
|
||
|
||
Double Excitation Contribution : 87.1764 %
|
||
|
||
||T1||/||T2|| : 0.3835
|
||
|
||
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 | | -0.251184 |
|
||
| 7 6 | 1 1 | 24 | | -0.251184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.785308 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.312133 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.312133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.071620
|
||
|
||
Printed all double excitations greater than 0.186737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4806 %
|
||
|
||
Double Excitation Contribution : 3.5194 %
|
||
|
||
||T1||/||T2|| : 5.2358
|
||
|
||
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 | | 0.678529 |
|
||
| 7 6 | 1 1 | 24 | | -0.678529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.040324 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040324 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.040324 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.040324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.196449
|
||
|
||
Printed all double excitations greater than 0.037520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.7691 %
|
||
|
||
Double Excitation Contribution : 16.2309 %
|
||
|
||
||T1||/||T2|| : 2.2718
|
||
|
||
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 | | 0.632942 |
|
||
| 7 6 | 1 1 | 24 | | 0.632942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.317846 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.099237 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.099237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.183051
|
||
|
||
Printed all double excitations greater than 0.080575
|
||
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= 1.055777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.012293 27.545890
|
||
2 1.055764 28.728796
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.072417742976512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.9649 %
|
||
|
||
Double Excitation Contribution : 87.0351 %
|
||
|
||
||T1||/||T2|| : 0.3860
|
||
|
||
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 | | -0.252564 |
|
||
| 7 6 | 1 1 | 24 | | -0.252564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.784516 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.311981 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.311981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.072014
|
||
|
||
Printed all double excitations greater than 0.186585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4806 %
|
||
|
||
Double Excitation Contribution : 3.5194 %
|
||
|
||
||T1||/||T2|| : 5.2358
|
||
|
||
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 | | 0.678529 |
|
||
| 7 6 | 1 1 | 24 | | -0.678529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.040324 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040324 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.040324 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.040324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.196449
|
||
|
||
Printed all double excitations greater than 0.037520
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.012293
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.013458 27.577606
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.013458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.013428 27.576773
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.114753809851834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.5946 %
|
||
|
||
Double Excitation Contribution : 86.4054 %
|
||
|
||
||T1||/||T2|| : 0.3967
|
||
|
||
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 | | -0.258589 |
|
||
| 7 6 | 1 1 | 24 | | -0.258589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.781056 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.311222 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.311222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.073742
|
||
|
||
Printed all double excitations greater than 0.185909
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.158371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9721967235 26.4548185701
|
||
2 1.0304313084 28.0394622360
|
||
3 1.0602407675 28.8506188794
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.155984863130783
|
||
@@ 4 2 -198.097750278162181
|
||
@@ 4 3 -198.067940819106610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.3843 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4393 % / 84.1764 %
|
||
|
||
||T1||/||T2|| : 0.4264
|
||
|
||
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 | | 0.275023 |
|
||
| 7 6 | 1 1 | 24 | | -0.275023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.786171 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.303111 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.303111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.078446
|
||
|
||
|
||
Printed all double excitations greater than 0.183974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2590 % / 0.7718 %
|
||
|
||
||T1||/||T2|| : 9.7983
|
||
|
||
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 | | 0.675288 |
|
||
| 7 6 | 1 1 | 24 | | 0.675288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006131 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.005730 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005722 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005519 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005216 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006131 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005519 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005216 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005722 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006625 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004704 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006267 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.005730 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006267 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006625 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004704 |
|
||
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004141 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004432 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | -0.004104 |
|
||
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | -0.004104 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005903 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005903 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007503 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005471 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011438 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013851 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004209 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010758 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004086 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.005423 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005951 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010249 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007367 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010113 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.018691 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.016191 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.015366 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004145 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005471 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.016191 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007503 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010758 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004086 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.005423 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004145 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005951 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010249 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007367 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010113 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.015366 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018691 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011438 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013851 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004209 |
|
||
| 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004418 |
|
||
| 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004418 |
|
||
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004205 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004166 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004205 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004807 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004807 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004306 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008188 |
|
||
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.004738 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006848 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004306 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008188 |
|
||
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.004738 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007387 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006848 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.012737 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.013064 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014610 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.017444 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012695 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007911 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004711 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.012737 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.013064 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014610 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.017444 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009112 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006153 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007387 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009112 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006153 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012695 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007911 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004711 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007641 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
|
||
Printed all single excitations greater than 0.198966
|
||
|
||
|
||
Printed all double excitations greater than 0.004061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6556 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3096 % / 2.0348 %
|
||
|
||
||T1||/||T2|| : 6.4540
|
||
|
||
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 | | -0.681431 |
|
||
| 7 6 | 1 1 | 24 | | 0.681431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.098667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.197642
|
||
|
||
|
||
Printed all double excitations greater than 0.030623
|
||
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= 1.060241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.975485 26.544296
|
||
2 1.030338 28.036911
|
||
3 1.060339 28.853281
|
||
|
||
Converged root to diff. -0.000098 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.067842972627346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.5952 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4354 % / 82.9694 %
|
||
|
||
||T1||/||T2|| : 0.4461
|
||
|
||
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 | | 0.285612 |
|
||
| 7 6 | 1 1 | 24 | | -0.285612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.779429 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.301811 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.301811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.081474
|
||
|
||
|
||
Printed all double excitations greater than 0.182652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2580 % / 0.7688 %
|
||
|
||
||T1||/||T2|| : 9.8181
|
||
|
||
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 | | 0.675328 |
|
||
| 7 6 | 1 1 | 24 | | 0.675328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006126 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.005701 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005717 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005504 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005211 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006126 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005504 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005211 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005717 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006613 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004700 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006263 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.005701 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006263 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006613 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004700 |
|
||
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004134 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004428 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | -0.004101 |
|
||
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | -0.004101 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005898 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005898 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007498 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005464 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011383 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013802 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004209 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010743 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004068 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.005419 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005925 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010216 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007343 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010084 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.018632 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.016140 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.015310 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004148 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005464 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.016140 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007498 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010743 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004068 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.005419 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004148 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005925 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010216 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007343 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010084 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.015310 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018632 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011383 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013802 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004209 |
|
||
| 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004412 |
|
||
| 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004412 |
|
||
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004197 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004157 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004197 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004794 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004794 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004301 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008179 |
|
||
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.004735 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006835 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004301 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008179 |
|
||
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.004735 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007371 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006835 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.012709 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.013040 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014589 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.017422 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012658 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007904 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004711 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.012709 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.013040 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014589 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.017422 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009080 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006148 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007371 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009080 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006148 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012658 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007904 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004711 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007605 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
|
||
Printed all single excitations greater than 0.198971
|
||
|
||
|
||
Printed all double excitations greater than 0.004053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3085 % / 2.1222 %
|
||
|
||
||T1||/||T2|| : 6.3356
|
||
|
||
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 | | -0.681096 |
|
||
| 7 6 | 1 1 | 24 | | 0.681096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.102207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.197554
|
||
|
||
|
||
Printed all double excitations greater than 0.031182
|
||
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= 1.030338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.976453 26.570644
|
||
2 1.030312 28.036204
|
||
|
||
Converged root to diff. 0.000026 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.097870001488758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4341 % / 82.5878 %
|
||
|
||
||T1||/||T2|| : 0.4522
|
||
|
||
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 | | 0.288886 |
|
||
| 7 6 | 1 1 | 24 | | -0.288886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.777312 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.301381 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.301381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.082409
|
||
|
||
|
||
Printed all double excitations greater than 0.182233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9744 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2577 % / 0.7680 %
|
||
|
||
||T1||/||T2|| : 9.8236
|
||
|
||
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 | | 0.675340 |
|
||
| 7 6 | 1 1 | 24 | | 0.675340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006124 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.005692 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005715 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005500 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005209 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006124 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005500 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005209 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005715 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006609 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004699 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006261 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.005692 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006261 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006609 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004699 |
|
||
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004132 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004427 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | -0.004100 |
|
||
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | -0.004100 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005895 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005895 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007496 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005462 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011371 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013791 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004208 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010738 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004064 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.005418 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005919 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010208 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007338 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010078 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.018617 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.016128 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.015296 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004148 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005462 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.016128 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007496 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010738 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004064 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.005418 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004148 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005919 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010208 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007338 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010078 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.015296 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018617 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011371 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013791 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004208 |
|
||
| 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004410 |
|
||
| 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004410 |
|
||
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004195 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004155 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004195 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004790 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004790 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004299 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008176 |
|
||
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.004734 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006831 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004299 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008176 |
|
||
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.004734 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007367 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006831 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.012701 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.013032 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014582 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.017415 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012648 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007900 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004711 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.012701 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.013032 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014582 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.017415 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009072 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006145 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007367 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009072 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006145 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012648 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007900 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004711 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007594 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.198972
|
||
|
||
|
||
Printed all double excitations greater than 0.004051
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.976453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.978159 26.617066
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.978159
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.978115 26.615851
|
||
|
||
Converged root to diff. 0.000045 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.150067030101525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.6746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4319 % / 81.8935 %
|
||
|
||
||T1||/||T2|| : 0.4633
|
||
|
||
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 | | 0.294733 |
|
||
| 7 6 | 1 1 | 24 | | -0.294733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.773484 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.300550 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.300550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.084082
|
||
|
||
|
||
Printed all double excitations greater than 0.181467
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.995198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8838652732 24.0511975390
|
||
2 0.8858970814 24.1064858527
|
||
3 0.9934089540 27.0320327251
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.244316313398599
|
||
@@ 5 2 -198.242284505196409
|
||
@@ 5 3 -198.134772632595798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0654 %
|
||
|
||
Double Excitation Contribution : 3.9346 %
|
||
|
||
||T1||/||T2|| : 4.9412
|
||
|
||
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 | | 0.480753 |
|
||
| 3 7 | 1 1 | 63 | | 0.480753 |
|
||
| 5 1 | 1 2 | 15 | | 0.664152 |
|
||
| 5 1 | 2 2 | 16 | | -0.211094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040538 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040538 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057205 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.044194 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.044194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196026
|
||
|
||
Printed all double excitations greater than 0.039672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1179 %
|
||
|
||
Double Excitation Contribution : 3.8821 %
|
||
|
||
||T1||/||T2|| : 4.9759
|
||
|
||
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 | | 0.690655 |
|
||
| 3 7 | 1 1 | 63 | | -0.690655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.064712 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.040672 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.064712 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.040672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196080
|
||
|
||
Printed all double excitations greater than 0.039406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2177 %
|
||
|
||
Double Excitation Contribution : 4.7823 %
|
||
|
||
||T1||/||T2|| : 4.4621
|
||
|
||
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 | | -0.469186 |
|
||
| 3 7 | 1 1 | 63 | | -0.469186 |
|
||
| 5 1 | 1 2 | 15 | | 0.690442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.066890 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046200 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.046200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.195159
|
||
|
||
Printed all double excitations greater than 0.043737
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.993409
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.883864 24.051156
|
||
2 0.885895 24.106419
|
||
3 0.993407 27.031982
|
||
|
||
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 -198.134774501991473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0654 %
|
||
|
||
Double Excitation Contribution : 3.9346 %
|
||
|
||
||T1||/||T2|| : 4.9412
|
||
|
||
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 | | 0.480764 |
|
||
| 3 7 | 1 1 | 63 | | 0.480764 |
|
||
| 5 1 | 1 2 | 15 | | 0.664136 |
|
||
| 5 1 | 2 2 | 16 | | -0.211095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040538 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040538 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057203 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.044195 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.044195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196026
|
||
|
||
Printed all double excitations greater than 0.039672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1179 %
|
||
|
||
Double Excitation Contribution : 3.8821 %
|
||
|
||
||T1||/||T2|| : 4.9759
|
||
|
||
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 | | 0.690655 |
|
||
| 3 7 | 1 1 | 63 | | -0.690655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.064712 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.040672 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.064712 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.040672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196080
|
||
|
||
Printed all double excitations greater than 0.039406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2177 %
|
||
|
||
Double Excitation Contribution : 4.7823 %
|
||
|
||
||T1||/||T2|| : 4.4621
|
||
|
||
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 | | -0.469182 |
|
||
| 3 7 | 1 1 | 63 | | -0.469182 |
|
||
| 5 1 | 1 2 | 15 | | 0.690448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.066891 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046199 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.046199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.195159
|
||
|
||
Printed all double excitations greater than 0.043737
|
||
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= 0.885895
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.883822 24.050009
|
||
2 0.885807 24.104041
|
||
|
||
Converged root to diff. 0.000087 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.242374360645869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0810 %
|
||
|
||
Double Excitation Contribution : 3.9190 %
|
||
|
||
||T1||/||T2|| : 4.9515
|
||
|
||
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 | | 0.481447 |
|
||
| 3 7 | 1 1 | 63 | | 0.481447 |
|
||
| 5 1 | 1 2 | 15 | | 0.663343 |
|
||
| 5 1 | 2 2 | 16 | | -0.210892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040468 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040468 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057028 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.044098 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.044098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196042
|
||
|
||
Printed all double excitations greater than 0.039593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1375 %
|
||
|
||
Double Excitation Contribution : 3.8625 %
|
||
|
||
||T1||/||T2|| : 4.9890
|
||
|
||
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 | | 0.690728 |
|
||
| 3 7 | 1 1 | 63 | | -0.690728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.064509 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.040569 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.064509 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.040569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.196099
|
||
|
||
Printed all double excitations greater than 0.039307
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.883822
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.883820 24.049965
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.244361599525803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0810 %
|
||
|
||
Double Excitation Contribution : 3.9190 %
|
||
|
||
||T1||/||T2|| : 4.9515
|
||
|
||
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 | | 0.481447 |
|
||
| 3 7 | 1 1 | 63 | | 0.481447 |
|
||
| 5 1 | 1 2 | 15 | | 0.663343 |
|
||
| 5 1 | 2 2 | 16 | | -0.210892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040468 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040468 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057028 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.044098 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.044098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196042
|
||
|
||
Printed all double excitations greater than 0.039593
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.862829
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7904643378 21.5096288000
|
||
2 0.8305220376 22.5996542595
|
||
3 0.8644036441 23.5216196718
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.337717248809980
|
||
@@ 5 2 -198.297659549019556
|
||
@@ 5 3 -198.263777942514622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1584 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1877 % / 0.6540 %
|
||
|
||
||T1||/||T2|| : 10.8544
|
||
|
||
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 | | 0.900349 |
|
||
| 5 1 | 2 2 | 16 | | -0.400728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006594 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.008344 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.006524 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003694 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.006335 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.005063 |
|
||
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | -0.004477 |
|
||
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.004104 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.008680 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006057 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005793 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005793 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015113 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.013682 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.006371 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.007071 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005496 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.004175 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.011305 |
|
||
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1048 | 0.004106 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.011305 |
|
||
| 5 1 1 1 | 6 3 2 2 | 20 16 | (-) 1055 | 0.004106 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.017957 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.009684 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.005245 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.005245 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.006780 |
|
||
| 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | -0.004267 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006267 |
|
||
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | 0.004309 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.006335 |
|
||
| 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | 0.004730 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009569 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.008354 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.004844 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004647 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.009002 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.011456 |
|
||
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.004756 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.004550 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.005362 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003673 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.004844 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004647 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004568 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.009002 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.011456 |
|
||
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.004756 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.004550 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.005362 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003673 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004617 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.003804 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004617 |
|
||
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003704 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.011234 |
|
||
| 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | -0.004964 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005894 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003736 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005894 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003736 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010946 |
|
||
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.004795 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005253 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.003673 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010816 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014966 |
|
||
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.006773 |
|
||
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004489 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005253 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.003673 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010816 |
|
||
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004489 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014966 |
|
||
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.006773 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008168 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.006990 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.005079 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008066 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006226 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005634 |
|
||
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004463 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005065 |
|
||
| 2 1 5 2 | 7 4 1 1 | 38 18 | (-) 5648 | 0.003744 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006450 |
|
||
| 2 4 5 3 | 7 2 1 1 | 38 29 | (-) 6242 | 0.003744 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006707 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008888 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005955 |
|
||
| 1 6 6 5 | 1 3 1 1 | 39 33 | (+) 6459 | 0.004241 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005914 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.005279 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.005279 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008168 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.006990 |
|
||
| 4 4 6 2 | 3 1 1 1 | 41 15 | (-) 8405 | 0.003744 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.005079 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008066 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006226 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005634 |
|
||
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004463 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005065 |
|
||
| 4 1 6 3 | 3 4 1 1 | 41 21 | (-) 8729 | -0.003744 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006450 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006707 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008888 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005955 |
|
||
| 1 7 7 5 | 1 3 1 1 | 42 33 | (+) 9378 | 0.004241 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.005279 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005914 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.005279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199157
|
||
|
||
|
||
Printed all double excitations greater than 0.003670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3516 % / 0.6451 %
|
||
|
||
||T1||/||T2|| : 9.9664
|
||
|
||
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 | | 0.686440 |
|
||
| 3 7 | 1 1 | 63 | | 0.686440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.009115 |
|
||
| 5 1 1 1 | 12 2 2 1 | 26 2 | (-) 95 | 0.005655 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.016133 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.016133 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | -0.017056 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | -0.017056 |
|
||
| 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | -0.004030 |
|
||
| 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | -0.004030 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.009115 |
|
||
| 6 1 2 1 | 5 2 1 1 | 33 2 | (-) 102 | 0.005655 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.008345 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.005849 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006578 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.008345 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.005849 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006578 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1938 | -0.004483 |
|
||
| 3 2 7 2 | 6 2 1 1 | 68 28 | (-) 1931 | -0.006150 |
|
||
| 2 3 6 3 | 6 2 1 1 | 61 35 | (+) 2407 | -0.007037 |
|
||
| 2 3 6 3 | 6 2 1 1 | 61 35 | (-) 2407 | -0.004483 |
|
||
| 3 3 7 3 | 6 2 1 1 | 68 35 | (-) 2414 | -0.006150 |
|
||
| 1 5 5 5 | 12 2 1 1 | 54 42 | (-) 2883 | -0.004974 |
|
||
| 2 5 6 5 | 6 2 1 1 | 61 42 | (-) 2890 | -0.004974 |
|
||
| 5 6 1 6 | 1 1 2 1 | 15 55 | (+) 3741 | -0.004079 |
|
||
| 5 6 1 6 | 1 1 2 1 | 15 55 | (-) 3741 | 0.004741 |
|
||
| 5 6 1 6 | 14 1 2 1 | 28 55 | (+) 3754 | -0.006168 |
|
||
| 5 6 1 6 | 14 1 2 1 | 28 55 | (-) 3754 | 0.008622 |
|
||
| 5 6 1 6 | 2 2 1 1 | 2 56 | (-) 3797 | 0.005387 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.011627 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.015476 |
|
||
| 5 6 1 6 | 9 2 1 1 | 9 56 | (-) 3804 | 0.004345 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.006954 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007484 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | (-) 3767 | 0.004474 |
|
||
| 7 6 3 6 | 5 2 1 1 | 40 56 | (+) 3835 | 0.006016 |
|
||
| 7 6 3 6 | 5 2 1 1 | 40 56 | (-) 3835 | 0.008659 |
|
||
| 7 6 3 6 | 4 3 1 1 | 39 57 | (-) 3903 | -0.006933 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | 0.005672 |
|
||
| 1 6 5 6 | 5 2 1 1 | 47 56 | (-) 3842 | 0.007207 |
|
||
| 1 6 5 6 | 4 3 1 1 | 46 57 | (-) 3910 | -0.005554 |
|
||
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004743 |
|
||
| 2 6 6 6 | 2 1 1 1 | 57 55 | (-) 3783 | -0.004644 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019672 |
|
||
| 5 7 1 7 | 8 1 1 1 | 8 62 | (+) 4217 | -0.004079 |
|
||
| 5 7 1 7 | 8 1 1 1 | 8 62 | (-) 4217 | 0.004741 |
|
||
| 5 7 1 7 | 7 1 2 1 | 21 62 | (+) 4230 | -0.006168 |
|
||
| 5 7 1 7 | 7 1 2 1 | 21 62 | (-) 4230 | 0.008622 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.006954 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007484 |
|
||
| 5 7 1 7 | 2 2 1 1 | 2 63 | (-) 4280 | 0.005387 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.018816 |
|
||
| 6 7 2 7 | 5 2 1 1 | 33 63 | (+) 4311 | 0.006308 |
|
||
| 6 7 2 7 | 5 2 1 1 | 33 63 | (-) 4311 | 0.007207 |
|
||
| 6 7 2 7 | 4 3 1 1 | 32 64 | (-) 4379 | -0.005554 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | (-) 4250 | 0.004474 |
|
||
| 7 7 3 7 | 5 2 1 1 | 40 63 | (+) 4318 | 0.006016 |
|
||
| 7 7 3 7 | 5 2 1 1 | 40 63 | (-) 4318 | 0.008659 |
|
||
| 7 7 3 7 | 4 3 1 1 | 39 64 | (-) 4386 | -0.006933 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | 0.005672 |
|
||
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004743 |
|
||
| 1 7 5 7 | 8 1 1 1 | 50 62 | (-) 4259 | -0.004644 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.015476 |
|
||
| 3 7 7 7 | 2 1 1 1 | 64 62 | (-) 4273 | 0.004345 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019672 |
|
||
| 6 1 1 2 | 1 1 1 1 | 1 15 | (+) 5449 | 0.005101 |
|
||
| 6 1 1 2 | 1 1 1 1 | 1 15 | (-) 5449 | -0.004151 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.012967 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.017715 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.007376 |
|
||
| 2 1 5 2 | 7 2 1 1 | 38 16 | (-) 5540 | -0.005421 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | -0.004208 |
|
||
| 6 6 1 5 | 2 2 2 1 | 9 32 | (-) 6375 | -0.005643 |
|
||
| 5 6 2 5 | 1 2 1 1 | 15 32 | (+) 6381 | 0.007308 |
|
||
| 5 6 2 5 | 3 2 1 1 | 17 32 | (-) 6383 | 0.004943 |
|
||
| 5 6 2 5 | 14 2 1 1 | 28 32 | (-) 6394 | -0.004943 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (-) 6404 | 0.006943 |
|
||
| 1 6 6 5 | 1 2 1 1 | 39 32 | (+) 6405 | 0.005282 |
|
||
| 1 6 6 5 | 3 2 1 1 | 41 32 | (-) 6407 | -0.005570 |
|
||
| 4 6 7 5 | 1 2 1 1 | 52 32 | (-) 6418 | -0.005570 |
|
||
| 5 5 2 6 | 1 2 1 1 | 15 39 | (-) 6759 | 0.006897 |
|
||
| 5 5 2 6 | 2 2 1 1 | 16 39 | (-) 6760 | 0.004289 |
|
||
| 5 5 2 6 | 3 2 1 1 | 17 39 | (-) 6761 | -0.004659 |
|
||
| 5 5 2 6 | 14 2 1 1 | 28 39 | (-) 6772 | 0.004659 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004398 |
|
||
| 1 5 6 6 | 1 2 1 1 | 39 39 | (-) 6783 | 0.004294 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 18 | (+) 8527 | 0.005101 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 18 | (-) 8527 | -0.004151 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.012967 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.017715 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.007376 |
|
||
| 4 1 6 3 | 3 2 1 1 | 41 19 | (-) 8621 | -0.005421 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | -0.004208 |
|
||
| 7 7 1 5 | 2 2 2 1 | 9 32 | (-) 9291 | -0.005643 |
|
||
| 8 7 2 5 | 1 2 1 1 | 15 32 | (-) 9297 | -0.004943 |
|
||
| 5 7 3 5 | 1 2 1 1 | 18 32 | (+) 9300 | 0.007308 |
|
||
| 5 7 3 5 | 3 2 1 1 | 20 32 | (-) 9302 | -0.004943 |
|
||
| 3 7 5 5 | 7 2 1 1 | 38 32 | (-) 9320 | -0.005570 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (-) 9323 | 0.006943 |
|
||
| 1 7 7 5 | 1 2 1 1 | 42 32 | (+) 9324 | 0.005282 |
|
||
| 1 7 7 5 | 3 2 1 1 | 44 32 | (-) 9326 | 0.005570 |
|
||
| 8 5 2 7 | 1 2 1 1 | 15 42 | (-) 9837 | 0.004659 |
|
||
| 5 5 3 7 | 1 2 1 1 | 18 42 | (-) 9840 | 0.006897 |
|
||
| 5 5 3 7 | 2 2 1 1 | 19 42 | (-) 9841 | 0.004289 |
|
||
| 5 5 3 7 | 3 2 1 1 | 20 42 | (-) 9842 | 0.004659 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004398 |
|
||
| 1 5 7 7 | 1 2 1 1 | 42 42 | (-) 9864 | 0.004294 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (+) 11012 | 0.007037 |
|
||
| 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.018816 |
|
||
| 6 7 3 6 | 2 1 1 1 | 15 24 | (+) 11390 | -0.006308 |
|
||
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.011627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.199001
|
||
|
||
|
||
Printed all double excitations greater than 0.003993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3096 % / 0.8653 %
|
||
|
||
||T1||/||T2|| : 9.1712
|
||
|
||
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 | | 0.698048 |
|
||
| 3 7 | 1 1 | 63 | | -0.698048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.024052 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.024052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.198822
|
||
|
||
|
||
Printed all double excitations greater than 0.021679
|
||
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= 0.864404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.790464 21.509630
|
||
2 0.830525 22.599742
|
||
3 0.864407 23.521713
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.263774529967321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1584 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1877 % / 0.6540 %
|
||
|
||
||T1||/||T2|| : 10.8544
|
||
|
||
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 | | 0.900350 |
|
||
| 5 1 | 2 2 | 16 | | -0.400728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006594 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.008344 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.006524 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003694 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.006335 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.005063 |
|
||
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | -0.004477 |
|
||
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.004104 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.008680 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006057 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005793 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005793 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015113 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.013682 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.006371 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.007071 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005496 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.004175 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.011305 |
|
||
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1048 | 0.004106 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.011305 |
|
||
| 5 1 1 1 | 6 3 2 2 | 20 16 | (-) 1055 | 0.004106 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.017957 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.009684 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.005245 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.005245 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.006780 |
|
||
| 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | -0.004267 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006267 |
|
||
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | 0.004309 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.006335 |
|
||
| 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | 0.004730 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009569 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.008354 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.004844 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004647 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.009002 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.011456 |
|
||
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.004756 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.004550 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.005362 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003673 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.004844 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004647 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004568 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.009002 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.011456 |
|
||
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.004756 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.004550 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.005362 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003673 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004617 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.003804 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004617 |
|
||
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003704 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.011234 |
|
||
| 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | -0.004964 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005894 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003736 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005894 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003736 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010946 |
|
||
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.004795 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005253 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.003673 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010816 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014966 |
|
||
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.006773 |
|
||
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004489 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005253 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.003673 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010816 |
|
||
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004489 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014966 |
|
||
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.006773 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008168 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.006990 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.005079 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008066 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006226 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005634 |
|
||
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004463 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005065 |
|
||
| 2 1 5 2 | 7 4 1 1 | 38 18 | (-) 5648 | 0.003744 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006450 |
|
||
| 2 4 5 3 | 7 2 1 1 | 38 29 | (-) 6242 | 0.003744 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006707 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008888 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005955 |
|
||
| 1 6 6 5 | 1 3 1 1 | 39 33 | (+) 6459 | 0.004241 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005914 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.005279 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.005279 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008168 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.006990 |
|
||
| 4 4 6 2 | 3 1 1 1 | 41 15 | (-) 8405 | 0.003744 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.005079 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008066 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006226 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005634 |
|
||
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004463 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005065 |
|
||
| 4 1 6 3 | 3 4 1 1 | 41 21 | (-) 8729 | -0.003744 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006450 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006707 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008888 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005955 |
|
||
| 1 7 7 5 | 1 3 1 1 | 42 33 | (+) 9378 | 0.004241 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.005279 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005914 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.005279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199157
|
||
|
||
|
||
Printed all double excitations greater than 0.003670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3516 % / 0.6451 %
|
||
|
||
||T1||/||T2|| : 9.9664
|
||
|
||
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 | | 0.686441 |
|
||
| 3 7 | 1 1 | 63 | | 0.686441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.009115 |
|
||
| 5 1 1 1 | 12 2 2 1 | 26 2 | (-) 95 | 0.005655 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.016133 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.016133 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | -0.017056 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | -0.017056 |
|
||
| 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | -0.004030 |
|
||
| 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | -0.004030 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.009115 |
|
||
| 6 1 2 1 | 5 2 1 1 | 33 2 | (-) 102 | 0.005655 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.008345 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.005849 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006578 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.008345 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.005849 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006578 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1938 | -0.004483 |
|
||
| 3 2 7 2 | 6 2 1 1 | 68 28 | (-) 1931 | -0.006150 |
|
||
| 2 3 6 3 | 6 2 1 1 | 61 35 | (+) 2407 | -0.007037 |
|
||
| 2 3 6 3 | 6 2 1 1 | 61 35 | (-) 2407 | -0.004483 |
|
||
| 3 3 7 3 | 6 2 1 1 | 68 35 | (-) 2414 | -0.006150 |
|
||
| 1 5 5 5 | 12 2 1 1 | 54 42 | (-) 2883 | -0.004974 |
|
||
| 2 5 6 5 | 6 2 1 1 | 61 42 | (-) 2890 | -0.004974 |
|
||
| 5 6 1 6 | 1 1 2 1 | 15 55 | (+) 3741 | -0.004079 |
|
||
| 5 6 1 6 | 1 1 2 1 | 15 55 | (-) 3741 | 0.004741 |
|
||
| 5 6 1 6 | 14 1 2 1 | 28 55 | (+) 3754 | -0.006168 |
|
||
| 5 6 1 6 | 14 1 2 1 | 28 55 | (-) 3754 | 0.008622 |
|
||
| 5 6 1 6 | 2 2 1 1 | 2 56 | (-) 3797 | 0.005387 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.011627 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.015476 |
|
||
| 5 6 1 6 | 9 2 1 1 | 9 56 | (-) 3804 | 0.004345 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.006954 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007484 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | (-) 3767 | 0.004474 |
|
||
| 7 6 3 6 | 5 2 1 1 | 40 56 | (+) 3835 | 0.006016 |
|
||
| 7 6 3 6 | 5 2 1 1 | 40 56 | (-) 3835 | 0.008659 |
|
||
| 7 6 3 6 | 4 3 1 1 | 39 57 | (-) 3903 | -0.006933 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | 0.005672 |
|
||
| 1 6 5 6 | 5 2 1 1 | 47 56 | (-) 3842 | 0.007207 |
|
||
| 1 6 5 6 | 4 3 1 1 | 46 57 | (-) 3910 | -0.005554 |
|
||
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004743 |
|
||
| 2 6 6 6 | 2 1 1 1 | 57 55 | (-) 3783 | -0.004644 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019672 |
|
||
| 5 7 1 7 | 8 1 1 1 | 8 62 | (+) 4217 | -0.004079 |
|
||
| 5 7 1 7 | 8 1 1 1 | 8 62 | (-) 4217 | 0.004741 |
|
||
| 5 7 1 7 | 7 1 2 1 | 21 62 | (+) 4230 | -0.006168 |
|
||
| 5 7 1 7 | 7 1 2 1 | 21 62 | (-) 4230 | 0.008622 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.006954 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007484 |
|
||
| 5 7 1 7 | 2 2 1 1 | 2 63 | (-) 4280 | 0.005387 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.018816 |
|
||
| 6 7 2 7 | 5 2 1 1 | 33 63 | (+) 4311 | 0.006308 |
|
||
| 6 7 2 7 | 5 2 1 1 | 33 63 | (-) 4311 | 0.007207 |
|
||
| 6 7 2 7 | 4 3 1 1 | 32 64 | (-) 4379 | -0.005554 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | (-) 4250 | 0.004474 |
|
||
| 7 7 3 7 | 5 2 1 1 | 40 63 | (+) 4318 | 0.006016 |
|
||
| 7 7 3 7 | 5 2 1 1 | 40 63 | (-) 4318 | 0.008659 |
|
||
| 7 7 3 7 | 4 3 1 1 | 39 64 | (-) 4386 | -0.006933 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | 0.005672 |
|
||
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004743 |
|
||
| 1 7 5 7 | 8 1 1 1 | 50 62 | (-) 4259 | -0.004644 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.015476 |
|
||
| 3 7 7 7 | 2 1 1 1 | 64 62 | (-) 4273 | 0.004345 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019672 |
|
||
| 6 1 1 2 | 1 1 1 1 | 1 15 | (+) 5449 | 0.005101 |
|
||
| 6 1 1 2 | 1 1 1 1 | 1 15 | (-) 5449 | -0.004151 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.012967 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.017715 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.007376 |
|
||
| 2 1 5 2 | 7 2 1 1 | 38 16 | (-) 5540 | -0.005421 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | -0.004208 |
|
||
| 6 6 1 5 | 2 2 2 1 | 9 32 | (-) 6375 | -0.005643 |
|
||
| 5 6 2 5 | 1 2 1 1 | 15 32 | (+) 6381 | 0.007308 |
|
||
| 5 6 2 5 | 3 2 1 1 | 17 32 | (-) 6383 | 0.004943 |
|
||
| 5 6 2 5 | 14 2 1 1 | 28 32 | (-) 6394 | -0.004943 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (-) 6404 | 0.006943 |
|
||
| 1 6 6 5 | 1 2 1 1 | 39 32 | (+) 6405 | 0.005282 |
|
||
| 1 6 6 5 | 3 2 1 1 | 41 32 | (-) 6407 | -0.005570 |
|
||
| 4 6 7 5 | 1 2 1 1 | 52 32 | (-) 6418 | -0.005570 |
|
||
| 5 5 2 6 | 1 2 1 1 | 15 39 | (-) 6759 | 0.006897 |
|
||
| 5 5 2 6 | 2 2 1 1 | 16 39 | (-) 6760 | 0.004289 |
|
||
| 5 5 2 6 | 3 2 1 1 | 17 39 | (-) 6761 | -0.004659 |
|
||
| 5 5 2 6 | 14 2 1 1 | 28 39 | (-) 6772 | 0.004659 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004398 |
|
||
| 1 5 6 6 | 1 2 1 1 | 39 39 | (-) 6783 | 0.004294 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 18 | (+) 8527 | 0.005101 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 18 | (-) 8527 | -0.004151 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.012967 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.017715 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.007376 |
|
||
| 4 1 6 3 | 3 2 1 1 | 41 19 | (-) 8621 | -0.005421 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | -0.004208 |
|
||
| 7 7 1 5 | 2 2 2 1 | 9 32 | (-) 9291 | -0.005643 |
|
||
| 8 7 2 5 | 1 2 1 1 | 15 32 | (-) 9297 | -0.004943 |
|
||
| 5 7 3 5 | 1 2 1 1 | 18 32 | (+) 9300 | 0.007308 |
|
||
| 5 7 3 5 | 3 2 1 1 | 20 32 | (-) 9302 | -0.004943 |
|
||
| 3 7 5 5 | 7 2 1 1 | 38 32 | (-) 9320 | -0.005570 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (-) 9323 | 0.006943 |
|
||
| 1 7 7 5 | 1 2 1 1 | 42 32 | (+) 9324 | 0.005282 |
|
||
| 1 7 7 5 | 3 2 1 1 | 44 32 | (-) 9326 | 0.005570 |
|
||
| 8 5 2 7 | 1 2 1 1 | 15 42 | (-) 9837 | 0.004659 |
|
||
| 5 5 3 7 | 1 2 1 1 | 18 42 | (-) 9840 | 0.006897 |
|
||
| 5 5 3 7 | 2 2 1 1 | 19 42 | (-) 9841 | 0.004289 |
|
||
| 5 5 3 7 | 3 2 1 1 | 20 42 | (-) 9842 | 0.004659 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004398 |
|
||
| 1 5 7 7 | 1 2 1 1 | 42 42 | (-) 9864 | 0.004294 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (+) 11012 | 0.007037 |
|
||
| 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.018816 |
|
||
| 6 7 3 6 | 2 1 1 1 | 15 24 | (+) 11390 | -0.006308 |
|
||
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.011627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.199001
|
||
|
||
|
||
Printed all double excitations greater than 0.003993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3096 % / 0.8653 %
|
||
|
||
||T1||/||T2|| : 9.1712
|
||
|
||
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 | | 0.698048 |
|
||
| 3 7 | 1 1 | 63 | | -0.698048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.024052 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.024052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.198822
|
||
|
||
|
||
Printed all double excitations greater than 0.021679
|
||
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= 0.830525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.790483 21.510133
|
||
2 0.830491 22.598807
|
||
|
||
Converged root to diff. 0.000034 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.297690689177216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1875 % / 0.6536 %
|
||
|
||
||T1||/||T2|| : 10.8579
|
||
|
||
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 | | 0.900343 |
|
||
| 5 1 | 2 2 | 16 | | -0.400708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006592 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.008340 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.006524 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003692 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.006333 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.005062 |
|
||
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | -0.004476 |
|
||
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.004104 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.008678 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006057 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005790 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005790 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015106 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.013677 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.006365 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.007070 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005496 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.004174 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.011302 |
|
||
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1048 | 0.004104 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.011302 |
|
||
| 5 1 1 1 | 6 3 2 2 | 20 16 | (-) 1055 | 0.004104 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.017952 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.009681 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.005243 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.005243 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.006778 |
|
||
| 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | -0.004268 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006267 |
|
||
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | 0.004309 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.006333 |
|
||
| 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | 0.004728 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009565 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.008351 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.004836 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004645 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008997 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.011448 |
|
||
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.004756 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.004547 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.005358 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003672 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.004836 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004645 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004568 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008997 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.011448 |
|
||
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.004756 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.004547 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.005358 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003672 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004617 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.003803 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004617 |
|
||
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003704 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.011227 |
|
||
| 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | -0.004960 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005891 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003735 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005891 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003735 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010941 |
|
||
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.004795 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005251 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.003673 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010812 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014960 |
|
||
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.006771 |
|
||
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004490 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005251 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.003673 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010812 |
|
||
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004490 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014960 |
|
||
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.006771 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008163 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.006987 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.005075 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008062 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006219 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005632 |
|
||
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004461 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005066 |
|
||
| 2 1 5 2 | 7 4 1 1 | 38 18 | (-) 5648 | 0.003743 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006450 |
|
||
| 2 4 5 3 | 7 2 1 1 | 38 29 | (-) 6242 | 0.003743 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006703 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008884 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005952 |
|
||
| 1 6 6 5 | 1 3 1 1 | 39 33 | (+) 6459 | 0.004239 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005911 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.005277 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.005277 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008163 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.006987 |
|
||
| 4 4 6 2 | 3 1 1 1 | 41 15 | (-) 8405 | 0.003743 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.005075 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008062 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006219 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005632 |
|
||
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004461 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005066 |
|
||
| 4 1 6 3 | 3 4 1 1 | 41 21 | (-) 8729 | -0.003743 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006450 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006703 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008884 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005952 |
|
||
| 1 7 7 5 | 1 3 1 1 | 42 33 | (+) 9378 | 0.004239 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.005277 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005911 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.005277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199157
|
||
|
||
|
||
Printed all double excitations greater than 0.003668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0044 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3512 % / 0.6444 %
|
||
|
||
||T1||/||T2|| : 9.9722
|
||
|
||
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 | | 0.686440 |
|
||
| 3 7 | 1 1 | 63 | | 0.686440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.009111 |
|
||
| 5 1 1 1 | 12 2 2 1 | 26 2 | (-) 95 | 0.005654 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.016124 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.016124 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | -0.017048 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | -0.017048 |
|
||
| 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | -0.004029 |
|
||
| 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | -0.004029 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.009111 |
|
||
| 6 1 2 1 | 5 2 1 1 | 33 2 | (-) 102 | 0.005654 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.008336 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.005841 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006573 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.008336 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.005841 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006573 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1938 | -0.004476 |
|
||
| 3 2 7 2 | 6 2 1 1 | 68 28 | (-) 1931 | -0.006142 |
|
||
| 2 3 6 3 | 6 2 1 1 | 61 35 | (+) 2407 | -0.007033 |
|
||
| 2 3 6 3 | 6 2 1 1 | 61 35 | (-) 2407 | -0.004476 |
|
||
| 3 3 7 3 | 6 2 1 1 | 68 35 | (-) 2414 | -0.006142 |
|
||
| 1 5 5 5 | 12 2 1 1 | 54 42 | (-) 2883 | -0.004969 |
|
||
| 2 5 6 5 | 6 2 1 1 | 61 42 | (-) 2890 | -0.004969 |
|
||
| 5 6 1 6 | 1 1 2 1 | 15 55 | (+) 3741 | -0.004076 |
|
||
| 5 6 1 6 | 1 1 2 1 | 15 55 | (-) 3741 | 0.004739 |
|
||
| 5 6 1 6 | 14 1 2 1 | 28 55 | (+) 3754 | -0.006162 |
|
||
| 5 6 1 6 | 14 1 2 1 | 28 55 | (-) 3754 | 0.008614 |
|
||
| 5 6 1 6 | 2 2 1 1 | 2 56 | (-) 3797 | 0.005387 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.011620 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.015459 |
|
||
| 5 6 1 6 | 9 2 1 1 | 9 56 | (-) 3804 | 0.004345 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.006949 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007477 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | (-) 3767 | 0.004469 |
|
||
| 7 6 3 6 | 5 2 1 1 | 40 56 | (+) 3835 | 0.006014 |
|
||
| 7 6 3 6 | 5 2 1 1 | 40 56 | (-) 3835 | 0.008655 |
|
||
| 7 6 3 6 | 4 3 1 1 | 39 57 | (-) 3903 | -0.006932 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | 0.005670 |
|
||
| 1 6 5 6 | 5 2 1 1 | 47 56 | (-) 3842 | 0.007204 |
|
||
| 1 6 5 6 | 4 3 1 1 | 46 57 | (-) 3910 | -0.005553 |
|
||
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004739 |
|
||
| 2 6 6 6 | 2 1 1 1 | 57 55 | (-) 3783 | -0.004642 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019654 |
|
||
| 5 7 1 7 | 8 1 1 1 | 8 62 | (+) 4217 | -0.004076 |
|
||
| 5 7 1 7 | 8 1 1 1 | 8 62 | (-) 4217 | 0.004739 |
|
||
| 5 7 1 7 | 7 1 2 1 | 21 62 | (+) 4230 | -0.006162 |
|
||
| 5 7 1 7 | 7 1 2 1 | 21 62 | (-) 4230 | 0.008614 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.006949 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007477 |
|
||
| 5 7 1 7 | 2 2 1 1 | 2 63 | (-) 4280 | 0.005387 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.018794 |
|
||
| 6 7 2 7 | 5 2 1 1 | 33 63 | (+) 4311 | 0.006305 |
|
||
| 6 7 2 7 | 5 2 1 1 | 33 63 | (-) 4311 | 0.007204 |
|
||
| 6 7 2 7 | 4 3 1 1 | 32 64 | (-) 4379 | -0.005553 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | (-) 4250 | 0.004469 |
|
||
| 7 7 3 7 | 5 2 1 1 | 40 63 | (+) 4318 | 0.006014 |
|
||
| 7 7 3 7 | 5 2 1 1 | 40 63 | (-) 4318 | 0.008655 |
|
||
| 7 7 3 7 | 4 3 1 1 | 39 64 | (-) 4386 | -0.006932 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | 0.005670 |
|
||
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004739 |
|
||
| 1 7 5 7 | 8 1 1 1 | 50 62 | (-) 4259 | -0.004642 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.015459 |
|
||
| 3 7 7 7 | 2 1 1 1 | 64 62 | (-) 4273 | 0.004345 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019654 |
|
||
| 6 1 1 2 | 1 1 1 1 | 1 15 | (+) 5449 | 0.005099 |
|
||
| 6 1 1 2 | 1 1 1 1 | 1 15 | (-) 5449 | -0.004149 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.012958 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.017707 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.007374 |
|
||
| 2 1 5 2 | 7 2 1 1 | 38 16 | (-) 5540 | -0.005420 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | -0.004206 |
|
||
| 6 6 1 5 | 2 2 2 1 | 9 32 | (-) 6375 | -0.005641 |
|
||
| 5 6 2 5 | 1 2 1 1 | 15 32 | (+) 6381 | 0.007303 |
|
||
| 5 6 2 5 | 3 2 1 1 | 17 32 | (-) 6383 | 0.004941 |
|
||
| 5 6 2 5 | 14 2 1 1 | 28 32 | (-) 6394 | -0.004941 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (-) 6404 | 0.006940 |
|
||
| 1 6 6 5 | 1 2 1 1 | 39 32 | (+) 6405 | 0.005276 |
|
||
| 1 6 6 5 | 3 2 1 1 | 41 32 | (-) 6407 | -0.005568 |
|
||
| 4 6 7 5 | 1 2 1 1 | 52 32 | (-) 6418 | -0.005568 |
|
||
| 5 5 2 6 | 1 2 1 1 | 15 39 | (-) 6759 | 0.006893 |
|
||
| 5 5 2 6 | 2 2 1 1 | 16 39 | (-) 6760 | 0.004286 |
|
||
| 5 5 2 6 | 3 2 1 1 | 17 39 | (-) 6761 | -0.004657 |
|
||
| 5 5 2 6 | 14 2 1 1 | 28 39 | (-) 6772 | 0.004657 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004395 |
|
||
| 1 5 6 6 | 1 2 1 1 | 39 39 | (-) 6783 | 0.004292 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 18 | (+) 8527 | 0.005099 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 18 | (-) 8527 | -0.004149 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.012958 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.017707 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.007374 |
|
||
| 4 1 6 3 | 3 2 1 1 | 41 19 | (-) 8621 | -0.005420 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | -0.004206 |
|
||
| 7 7 1 5 | 2 2 2 1 | 9 32 | (-) 9291 | -0.005641 |
|
||
| 8 7 2 5 | 1 2 1 1 | 15 32 | (-) 9297 | -0.004941 |
|
||
| 5 7 3 5 | 1 2 1 1 | 18 32 | (+) 9300 | 0.007303 |
|
||
| 5 7 3 5 | 3 2 1 1 | 20 32 | (-) 9302 | -0.004941 |
|
||
| 3 7 5 5 | 7 2 1 1 | 38 32 | (-) 9320 | -0.005568 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (-) 9323 | 0.006940 |
|
||
| 1 7 7 5 | 1 2 1 1 | 42 32 | (+) 9324 | 0.005276 |
|
||
| 1 7 7 5 | 3 2 1 1 | 44 32 | (-) 9326 | 0.005568 |
|
||
| 8 5 2 7 | 1 2 1 1 | 15 42 | (-) 9837 | 0.004657 |
|
||
| 5 5 3 7 | 1 2 1 1 | 18 42 | (-) 9840 | 0.006893 |
|
||
| 5 5 3 7 | 2 2 1 1 | 19 42 | (-) 9841 | 0.004286 |
|
||
| 5 5 3 7 | 3 2 1 1 | 20 42 | (-) 9842 | 0.004657 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004395 |
|
||
| 1 5 7 7 | 1 2 1 1 | 42 42 | (-) 9864 | 0.004292 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (+) 11012 | 0.007033 |
|
||
| 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.018794 |
|
||
| 6 7 3 6 | 2 1 1 1 | 15 24 | (+) 11390 | -0.006305 |
|
||
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.011620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.199002
|
||
|
||
|
||
Printed all double excitations greater than 0.003991
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.790483
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.790507 21.510798
|
||
|
||
Converged root to diff. -0.000024 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.337674264345281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1873 % / 0.6530 %
|
||
|
||
||T1||/||T2|| : 10.8630
|
||
|
||
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 | | 0.900365 |
|
||
| 5 1 | 2 2 | 16 | | -0.400668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006589 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.008335 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.006523 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003691 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.006331 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.005060 |
|
||
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | -0.004475 |
|
||
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.004103 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.008677 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006056 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005787 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005787 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015093 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.013670 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.006360 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.007069 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005496 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.004173 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.011294 |
|
||
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1048 | 0.004103 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.011294 |
|
||
| 5 1 1 1 | 6 3 2 2 | 20 16 | (-) 1055 | 0.004103 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.017945 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.009676 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.005240 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.005240 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.006775 |
|
||
| 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | -0.004268 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006266 |
|
||
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | 0.004308 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.006331 |
|
||
| 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | 0.004726 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009560 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.008348 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.004826 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004644 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008988 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.011437 |
|
||
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.004755 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.004543 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.005354 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003671 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.004826 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004644 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004567 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008988 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.011437 |
|
||
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.004755 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.004543 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.005354 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003671 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004616 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.003803 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004616 |
|
||
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003704 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.011218 |
|
||
| 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | -0.004955 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005888 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003733 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005888 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003733 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010936 |
|
||
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.004794 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005247 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.003673 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010804 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014954 |
|
||
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.006768 |
|
||
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004489 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005247 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.003673 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010804 |
|
||
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004489 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014954 |
|
||
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.006768 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008156 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.006983 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.005066 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008055 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006213 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005629 |
|
||
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004458 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005062 |
|
||
| 2 1 5 2 | 7 4 1 1 | 38 18 | (-) 5648 | 0.003741 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006446 |
|
||
| 2 4 5 3 | 7 2 1 1 | 38 29 | (-) 6242 | 0.003741 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006696 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008880 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005950 |
|
||
| 1 6 6 5 | 1 3 1 1 | 39 33 | (+) 6459 | 0.004237 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005906 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.005273 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.005273 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008156 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.006983 |
|
||
| 4 4 6 2 | 3 1 1 1 | 41 15 | (-) 8405 | 0.003741 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.005066 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008055 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006213 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005629 |
|
||
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004458 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005062 |
|
||
| 4 1 6 3 | 3 4 1 1 | 41 21 | (-) 8729 | -0.003741 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006446 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006696 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008880 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005950 |
|
||
| 1 7 7 5 | 1 3 1 1 | 42 33 | (+) 9378 | 0.004237 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.005273 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005906 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.005273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199158
|
||
|
||
|
||
Printed all double excitations greater than 0.003667
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.956206
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7652745352 20.8241794042
|
||
2 0.8456321434 23.0108211534
|
||
3 0.9571984427 26.0466945903
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.362907051376311
|
||
@@ 6 2 -198.282549443240157
|
||
@@ 6 3 -198.170983143873457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7107 %
|
||
|
||
Double Excitation Contribution : 4.2893 %
|
||
|
||
||T1||/||T2|| : 4.7238
|
||
|
||
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 | | 0.966502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.043977 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.054111 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.055228 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.051548 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.043845 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.066251 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.049118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195664
|
||
|
||
Printed all double excitations greater than 0.041421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6572 %
|
||
|
||
Double Excitation Contribution : 7.3428 %
|
||
|
||
||T1||/||T2|| : 3.5523
|
||
|
||
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 | | 0.896690 |
|
||
| 5 2 | 2 1 | 16 | | -0.313725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.095604 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.105348 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.062805 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.063245 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.060575 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.091433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.192517
|
||
|
||
Printed all double excitations greater than 0.054195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5328 %
|
||
|
||
Double Excitation Contribution : 4.4672 %
|
||
|
||
||T1||/||T2|| : 4.6244
|
||
|
||
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 | | 0.956234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.060357 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.051103 |
|
||
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.042423 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.066216 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.051327 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.048717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.195482
|
||
|
||
Printed all double excitations greater than 0.042271
|
||
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= 0.957198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765276 20.824224
|
||
2 0.845632 23.010813
|
||
3 0.957200 26.046733
|
||
|
||
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 -198.170981730467389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7107 %
|
||
|
||
Double Excitation Contribution : 4.2893 %
|
||
|
||
||T1||/||T2|| : 4.7238
|
||
|
||
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 | | 0.966502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.043977 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.054111 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.055228 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.051548 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.043845 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.066251 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.049118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195664
|
||
|
||
Printed all double excitations greater than 0.041421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6572 %
|
||
|
||
Double Excitation Contribution : 7.3428 %
|
||
|
||
||T1||/||T2|| : 3.5523
|
||
|
||
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 | | 0.896689 |
|
||
| 5 2 | 2 1 | 16 | | -0.313724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.095604 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.105348 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.062805 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.063245 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.060575 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.091433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.192517
|
||
|
||
Printed all double excitations greater than 0.054195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5328 %
|
||
|
||
Double Excitation Contribution : 4.4672 %
|
||
|
||
||T1||/||T2|| : 4.6244
|
||
|
||
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 | | 0.956234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.060357 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.051103 |
|
||
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.042423 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.066216 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.051327 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.048717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.195482
|
||
|
||
Printed all double excitations greater than 0.042271
|
||
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= 0.845632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765161 20.821092
|
||
2 0.845703 23.012752
|
||
|
||
Converged root to diff. -0.000071 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.282478471574905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7333 %
|
||
|
||
Double Excitation Contribution : 4.2667 %
|
||
|
||
||T1||/||T2|| : 4.7368
|
||
|
||
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 | | 0.966637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.043848 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.054013 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.055033 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.051359 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.043654 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.065989 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.048878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.195687
|
||
|
||
Printed all double excitations greater than 0.041312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6988 %
|
||
|
||
Double Excitation Contribution : 7.3012 %
|
||
|
||
||T1||/||T2|| : 3.5632
|
||
|
||
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 | | 0.896959 |
|
||
| 5 2 | 2 1 | 16 | | -0.313639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.095355 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.104883 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.062725 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.063013 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.060204 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.090954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.192560
|
||
|
||
Printed all double excitations greater than 0.054041
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.765161
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765085 20.819027
|
||
|
||
Converged root to diff. 0.000076 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.363096397949846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7485 %
|
||
|
||
Double Excitation Contribution : 4.2515 %
|
||
|
||
||T1||/||T2|| : 4.7456
|
||
|
||
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 | | 0.966714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.043762 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.053944 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.054898 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.051222 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.043519 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.065814 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.048715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.195702
|
||
|
||
Printed all double excitations greater than 0.041238
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.945984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7461955334 20.3050133541
|
||
2 0.7974499051 21.6997157556
|
||
3 0.9475736761 25.7847913688
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.381986053242059
|
||
@@ 6 2 -198.330731681515260
|
||
@@ 6 3 -198.180607910459884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3645 % / 0.9337 %
|
||
|
||
||T1||/||T2|| : 8.7196
|
||
|
||
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 | | 0.976336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.027435 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027709 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028829 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.025141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198698
|
||
|
||
|
||
Printed all double excitations greater than 0.022788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2819 % / 1.4112 %
|
||
|
||
||T1||/||T2|| : 7.6201
|
||
|
||
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 | | 0.900865 |
|
||
| 5 2 | 2 1 | 16 | | -0.376546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.045373 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.043724 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.031541 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198300
|
||
|
||
|
||
Printed all double excitations greater than 0.026023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3544 % / 1.0549 %
|
||
|
||
||T1||/||T2|| : 8.3640
|
||
|
||
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 | | 0.976471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.025910 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.025200 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.030824 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.026285 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.026311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198586
|
||
|
||
|
||
Printed all double excitations greater than 0.023743
|
||
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= 0.947574
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.746200 20.305137
|
||
2 0.797452 21.699761
|
||
3 0.947578 25.784905
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.180603729351816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3645 % / 0.9337 %
|
||
|
||
||T1||/||T2|| : 8.7196
|
||
|
||
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 | | 0.976336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.027435 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027709 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028829 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.025141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198698
|
||
|
||
|
||
Printed all double excitations greater than 0.022788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2819 % / 1.4112 %
|
||
|
||
||T1||/||T2|| : 7.6201
|
||
|
||
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 | | 0.900865 |
|
||
| 5 2 | 2 1 | 16 | | -0.376547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.045373 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.043724 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.031541 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198300
|
||
|
||
|
||
Printed all double excitations greater than 0.026023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3544 % / 1.0549 %
|
||
|
||
||T1||/||T2|| : 8.3640
|
||
|
||
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 | | 0.976471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.025910 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.025200 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.030824 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.026285 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.026311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198586
|
||
|
||
|
||
Printed all double excitations greater than 0.023743
|
||
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= 0.797452
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.746020 20.300229
|
||
2 0.797531 21.701931
|
||
|
||
Converged root to diff. -0.000080 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.330650284138358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7108 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3619 % / 0.9273 %
|
||
|
||
||T1||/||T2|| : 8.7504
|
||
|
||
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 | | 0.976433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.027367 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027571 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028672 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.024992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198707
|
||
|
||
|
||
Printed all double excitations greater than 0.022708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2802 % / 1.3996 %
|
||
|
||
||T1||/||T2|| : 7.6506
|
||
|
||
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 | | 0.901024 |
|
||
| 5 2 | 2 1 | 16 | | -0.376310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.045199 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.043409 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.031279 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198313
|
||
|
||
|
||
Printed all double excitations greater than 0.025921
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.746020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.745968 20.298831
|
||
|
||
Converged root to diff. 0.000051 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.382213267828092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7141 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3610 % / 0.9250 %
|
||
|
||
||T1||/||T2|| : 8.7615
|
||
|
||
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 | | 0.976447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.027343 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027524 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028613 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.024936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198710
|
||
|
||
|
||
Printed all double excitations greater than 0.022680
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.956206
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7652745352 20.8241794042
|
||
2 0.8456321434 23.0108211534
|
||
3 0.9571984427 26.0466945903
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.362907051376283
|
||
@@ 7 2 -198.282549443240157
|
||
@@ 7 3 -198.170983143873457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7107 %
|
||
|
||
Double Excitation Contribution : 4.2893 %
|
||
|
||
||T1||/||T2|| : 4.7238
|
||
|
||
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 | | 0.966502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.043977 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.054111 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.055228 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.043845 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.051548 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.049118 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.066251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195664
|
||
|
||
Printed all double excitations greater than 0.041421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6572 %
|
||
|
||
Double Excitation Contribution : 7.3428 %
|
||
|
||
||T1||/||T2|| : 3.5523
|
||
|
||
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 | | 0.896690 |
|
||
| 5 3 | 2 1 | 19 | | -0.313725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.095604 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.062805 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.105348 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.063245 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.091433 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.060575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.192517
|
||
|
||
Printed all double excitations greater than 0.054195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5328 %
|
||
|
||
Double Excitation Contribution : 4.4672 %
|
||
|
||
||T1||/||T2|| : 4.6244
|
||
|
||
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 | | 0.956234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.051103 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.060357 |
|
||
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.042423 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.048717 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.051327 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.066216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.195482
|
||
|
||
Printed all double excitations greater than 0.042271
|
||
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= 0.957198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765276 20.824224
|
||
2 0.845632 23.010813
|
||
3 0.957200 26.046733
|
||
|
||
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 -198.170981730467361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7107 %
|
||
|
||
Double Excitation Contribution : 4.2893 %
|
||
|
||
||T1||/||T2|| : 4.7238
|
||
|
||
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 | | 0.966502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.043977 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.054111 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.055228 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.043845 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.051548 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.049118 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.066251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195664
|
||
|
||
Printed all double excitations greater than 0.041421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6572 %
|
||
|
||
Double Excitation Contribution : 7.3428 %
|
||
|
||
||T1||/||T2|| : 3.5523
|
||
|
||
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 | | 0.896689 |
|
||
| 5 3 | 2 1 | 19 | | -0.313724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.095604 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.062805 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.105348 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.063245 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.091433 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.060575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.192517
|
||
|
||
Printed all double excitations greater than 0.054195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5328 %
|
||
|
||
Double Excitation Contribution : 4.4672 %
|
||
|
||
||T1||/||T2|| : 4.6244
|
||
|
||
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 | | 0.956234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.051103 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.060357 |
|
||
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.042423 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.048717 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.051327 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.066216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.195482
|
||
|
||
Printed all double excitations greater than 0.042271
|
||
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= 0.845632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765161 20.821092
|
||
2 0.845703 23.012752
|
||
|
||
Converged root to diff. -0.000071 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.282478471574905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7333 %
|
||
|
||
Double Excitation Contribution : 4.2667 %
|
||
|
||
||T1||/||T2|| : 4.7368
|
||
|
||
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 | | 0.966637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.043848 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.054013 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.055033 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.043654 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.051359 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.048878 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.065989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.195687
|
||
|
||
Printed all double excitations greater than 0.041312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6988 %
|
||
|
||
Double Excitation Contribution : 7.3012 %
|
||
|
||
||T1||/||T2|| : 3.5632
|
||
|
||
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 | | 0.896959 |
|
||
| 5 3 | 2 1 | 19 | | -0.313639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.095355 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.062725 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.104883 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.063013 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.090954 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.060204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.192560
|
||
|
||
Printed all double excitations greater than 0.054041
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.765161
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765085 20.819027
|
||
|
||
Converged root to diff. 0.000076 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.363096397949818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7485 %
|
||
|
||
Double Excitation Contribution : 4.2515 %
|
||
|
||
||T1||/||T2|| : 4.7456
|
||
|
||
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 | | 0.966714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.043762 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.053944 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.054898 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.043519 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.051222 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.048715 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.065814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.195702
|
||
|
||
Printed all double excitations greater than 0.041238
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.945984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7461955334 20.3050133541
|
||
2 0.7974499051 21.6997157556
|
||
3 0.9475736761 25.7847913688
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.381986053242059
|
||
@@ 7 2 -198.330731681515232
|
||
@@ 7 3 -198.180607910459884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3645 % / 0.9337 %
|
||
|
||
||T1||/||T2|| : 8.7196
|
||
|
||
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 | | 0.976336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.027435 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027709 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.025141 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198698
|
||
|
||
|
||
Printed all double excitations greater than 0.022788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2819 % / 1.4112 %
|
||
|
||
||T1||/||T2|| : 7.6201
|
||
|
||
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 | | 0.900865 |
|
||
| 5 3 | 2 1 | 19 | | -0.376546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.045373 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.043724 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039607 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.031541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198300
|
||
|
||
|
||
Printed all double excitations greater than 0.026023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3544 % / 1.0549 %
|
||
|
||
||T1||/||T2|| : 8.3640
|
||
|
||
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 | | 0.976471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.025200 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.025910 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.026311 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.026285 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.030824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198586
|
||
|
||
|
||
Printed all double excitations greater than 0.023743
|
||
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= 0.947574
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.746200 20.305137
|
||
2 0.797452 21.699761
|
||
3 0.947578 25.784905
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.180603729351816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3645 % / 0.9337 %
|
||
|
||
||T1||/||T2|| : 8.7196
|
||
|
||
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 | | 0.976336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.027435 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027709 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.025141 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198698
|
||
|
||
|
||
Printed all double excitations greater than 0.022788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2819 % / 1.4112 %
|
||
|
||
||T1||/||T2|| : 7.6201
|
||
|
||
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 | | 0.900865 |
|
||
| 5 3 | 2 1 | 19 | | -0.376547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.045373 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.043724 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039607 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.031541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198300
|
||
|
||
|
||
Printed all double excitations greater than 0.026023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3544 % / 1.0549 %
|
||
|
||
||T1||/||T2|| : 8.3640
|
||
|
||
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 | | 0.976471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.025200 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.025910 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.026311 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.026285 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.030824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198586
|
||
|
||
|
||
Printed all double excitations greater than 0.023743
|
||
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= 0.797452
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.746020 20.300229
|
||
2 0.797531 21.701931
|
||
|
||
Converged root to diff. -0.000080 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.330650284138329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7108 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3619 % / 0.9273 %
|
||
|
||
||T1||/||T2|| : 8.7504
|
||
|
||
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 | | 0.976433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.027367 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027571 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.024992 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198707
|
||
|
||
|
||
Printed all double excitations greater than 0.022708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2802 % / 1.3996 %
|
||
|
||
||T1||/||T2|| : 7.6506
|
||
|
||
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 | | 0.901024 |
|
||
| 5 3 | 2 1 | 19 | | -0.376310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.045199 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.043409 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039309 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.031279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198313
|
||
|
||
|
||
Printed all double excitations greater than 0.025921
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.746020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.745968 20.298831
|
||
|
||
Converged root to diff. 0.000051 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.382213267828064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7141 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3610 % / 0.9250 %
|
||
|
||
||T1||/||T2|| : 8.7615
|
||
|
||
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 | | 0.976447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.027343 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027524 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.024936 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198710
|
||
|
||
|
||
Printed all double excitations greater than 0.022680
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.387253
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8863035468 24.1175463375
|
||
2 0.8870656569 24.1382844093
|
||
3 1.2478984647 33.9570445788
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.241878039844380
|
||
@@ 8 2 -198.241115929704591
|
||
@@ 8 3 -197.880283121875266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0368 %
|
||
|
||
Double Excitation Contribution : 3.9632 %
|
||
|
||
||T1||/||T2|| : 4.9226
|
||
|
||
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 | | 0.690348 |
|
||
| 3 6 | 1 1 | 24 | | 0.690348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.040928 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.040928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.195997
|
||
|
||
Printed all double excitations greater than 0.039816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1762 %
|
||
|
||
Double Excitation Contribution : 3.8238 %
|
||
|
||
||T1||/||T2|| : 5.0152
|
||
|
||
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 | | -0.690561 |
|
||
| 3 6 | 1 1 | 24 | | 0.690561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.040170 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.040170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.196139
|
||
|
||
Printed all double excitations greater than 0.039109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9018 %
|
||
|
||
Double Excitation Contribution : 99.0982 %
|
||
|
||
||T1||/||T2|| : 0.0954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.027217 |
|
||
| 3 6 | 1 1 | 24 | | 0.027217 |
|
||
| 6 3 | 1 1 | 14 | | -0.060465 |
|
||
| 7 2 | 1 1 | 7 | | 0.060465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.603082 |
|
||
| 1 4 6 2 | 4 1 1 1 | 42 15 | 3351 | -0.234879 |
|
||
| 1 4 6 2 | 3 2 1 1 | 41 16 | 3404 | -0.242903 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.603082 |
|
||
| 3 1 5 2 | 7 5 1 1 | 38 19 | 6479 | 0.242903 |
|
||
| 4 1 6 2 | 1 4 1 1 | 39 18 | 6426 | 0.234879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.018993
|
||
|
||
Printed all double excitations greater than 0.199096
|
||
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= 1.247898
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.886143 24.113188
|
||
2 0.886900 24.133763
|
||
3 1.251178 34.046296
|
||
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= 1.251178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.886149 24.113332
|
||
2 0.886905 24.133918
|
||
3 1.251105 34.044288
|
||
|
||
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.877077000765155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0679 %
|
||
|
||
Double Excitation Contribution : 3.9321 %
|
||
|
||
||T1||/||T2|| : 4.9429
|
||
|
||
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 | | 0.690465 |
|
||
| 3 6 | 1 1 | 24 | | 0.690465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.040699 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.040699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196029
|
||
|
||
Printed all double excitations greater than 0.039659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2058 %
|
||
|
||
Double Excitation Contribution : 3.7942 %
|
||
|
||
||T1||/||T2|| : 5.0355
|
||
|
||
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 | | -0.690673 |
|
||
| 3 6 | 1 1 | 24 | | 0.690673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.039945 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.039945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.196169
|
||
|
||
Printed all double excitations greater than 0.038957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.0443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9291 %
|
||
|
||
Double Excitation Contribution : 99.0709 %
|
||
|
||
||T1||/||T2|| : 0.0968
|
||
|
||
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 | | -0.026743 |
|
||
| 3 6 | 1 1 | 24 | | 0.026743 |
|
||
| 6 3 | 1 1 | 14 | | -0.061773 |
|
||
| 7 2 | 1 1 | 7 | | 0.061773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.602757 |
|
||
| 1 4 6 2 | 4 1 1 1 | 42 15 | 3351 | -0.235756 |
|
||
| 1 4 6 2 | 3 2 1 1 | 41 16 | 3404 | -0.243416 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.602757 |
|
||
| 3 1 5 2 | 7 5 1 1 | 38 19 | 6479 | 0.243416 |
|
||
| 4 1 6 2 | 1 4 1 1 | 39 18 | 6426 | 0.235756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.019278
|
||
|
||
Printed all double excitations greater than 0.199069
|
||
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= 0.886905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.885808 24.104054
|
||
2 0.886554 24.124351
|
||
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= 0.886554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.885807 24.104042
|
||
2 0.886553 24.124338
|
||
|
||
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 -198.241628467954911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1373 %
|
||
|
||
Double Excitation Contribution : 3.8627 %
|
||
|
||
||T1||/||T2|| : 4.9888
|
||
|
||
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 | | 0.690727 |
|
||
| 3 6 | 1 1 | 24 | | 0.690727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.040202 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.040202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196099
|
||
|
||
Printed all double excitations greater than 0.039308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2721 %
|
||
|
||
Double Excitation Contribution : 3.7279 %
|
||
|
||
||T1||/||T2|| : 5.0818
|
||
|
||
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 | | -0.690920 |
|
||
| 3 6 | 1 1 | 24 | | 0.690920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.039443 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.039443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196237
|
||
|
||
Printed all double excitations greater than 0.038616
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.885807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.885806 24.104016
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.242375278992739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1373 %
|
||
|
||
Double Excitation Contribution : 3.8627 %
|
||
|
||
||T1||/||T2|| : 4.9888
|
||
|
||
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 | | 0.690727 |
|
||
| 3 6 | 1 1 | 24 | | 0.690727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.040202 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.040202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196099
|
||
|
||
Printed all double excitations greater than 0.039308
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.387245
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8649792740 23.5372833579
|
||
2 0.8880203755 24.1642636230
|
||
3 1.2480167748 33.9602639608
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.263202312623719
|
||
@@ 8 2 -198.240161211140787
|
||
@@ 8 3 -197.880164811757652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3176 % / 0.8889 %
|
||
|
||
||T1||/||T2|| : 9.0489
|
||
|
||
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 | | 0.697914 |
|
||
| 3 6 | 1 1 | 24 | | 0.697914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009482 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009482 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005584 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005584 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019591 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019591 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006185 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005685 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006185 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005685 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015588 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.015588 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007724 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.009002 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.007724 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.009002 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008782 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006519 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006519 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008782 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007246 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007246 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.012033 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007969 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014758 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004510 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008813 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006612 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007250 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007969 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004603 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004603 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012033 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005118 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005118 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006612 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007250 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007163 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008813 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005144 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004405 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.015116 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016758 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.008918 |
|
||
| 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.005260 |
|
||
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.005971 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006303 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005733 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006498 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005533 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006312 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.008106 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005918 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004999 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005705 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007723 |
|
||
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004916 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005902 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.006429 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005664 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007849 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005746 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005144 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004405 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.015116 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016758 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.008918 |
|
||
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.005971 |
|
||
| 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.005260 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006303 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006498 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005533 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005733 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008106 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005918 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004999 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006312 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007723 |
|
||
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004916 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005902 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005705 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.006429 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005664 |
|
||
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005746 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007163 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006042 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013441 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007680 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004943 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005282 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005309 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010213 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006830 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007893 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019923 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015660 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014758 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016512 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004510 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005161 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006042 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015660 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007680 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004943 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.005282 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005309 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010213 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006830 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007893 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005161 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.016512 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019923 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.004394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6438 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3732 % / 0.9830 %
|
||
|
||
||T1||/||T2|| : 8.5284
|
||
|
||
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 | | -0.699283 |
|
||
| 3 6 | 1 1 | 24 | | 0.699282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009466 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009466 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005516 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.005516 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019818 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.019818 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006765 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.006414 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.006765 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.006414 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015813 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.015813 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.008159 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.009785 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.008159 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.009785 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009114 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.006692 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006692 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.009114 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007791 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007791 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.014936 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.009437 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.015812 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.005242 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008970 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.007204 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.007190 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.009437 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.005272 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.005272 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.014936 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005268 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005268 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007204 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007190 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007311 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.008970 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005004 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.015278 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016812 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.006078 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.006542 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005797 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.006630 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005797 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.005216 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.008819 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.006310 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.005216 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005822 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007081 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005822 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.014377 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.010430 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.011985 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.010865 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.006634 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.006749 |
|
||
| 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | -0.005009 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | -0.005004 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.015278 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.016813 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.006078 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006542 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006630 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005797 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005797 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008819 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006310 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005216 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005216 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.007082 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.005822 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.005822 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.010429 |
|
||
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.006749 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.010865 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007311 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006072 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013420 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007676 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.005071 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005383 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005239 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010476 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006735 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007822 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020457 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.018919 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015812 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016877 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005242 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005234 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.006072 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.018919 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.007675 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | -0.005071 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005383 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.005239 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.010476 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006735 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007822 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.005234 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.016877 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.020457 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.013420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198639
|
||
|
||
|
||
Printed all double excitations greater than 0.004658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3486 % / 97.4690 %
|
||
|
||
||T1||/||T2|| : 0.1494
|
||
|
||
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 | | 0.044578 |
|
||
| 3 6 | 1 1 | 24 | | 0.044594 |
|
||
| 6 3 | 1 1 | 14 | | 0.093503 |
|
||
| 7 2 | 1 1 | 7 | | 0.093488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.400008 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.450444 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.224912 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.400020 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.450257 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.224819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9210
|
||
|
||
|
||
Printed all single excitations greater than 0.029546
|
||
|
||
|
||
Printed all double excitations greater than 0.197806
|
||
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= 1.248017
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864799 23.532385
|
||
2 0.887859 24.159877
|
||
3 1.211063 32.954697
|
||
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= 1.211063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864757 23.531222
|
||
2 0.887819 24.158793
|
||
3 1.212541 32.994929
|
||
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= 1.212541
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864760 23.531328
|
||
2 0.887823 24.158895
|
||
3 1.212483 32.993336
|
||
|
||
Converged root to diff. 0.000059 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.915698759597205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8047 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3147 % / 0.8806 %
|
||
|
||
||T1||/||T2|| : 9.0919
|
||
|
||
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 | | 0.697963 |
|
||
| 3 6 | 1 1 | 24 | | 0.697966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009461 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009461 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005579 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005579 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019532 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019532 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006152 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005656 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006152 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005656 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015513 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.015513 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007658 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.008938 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.007658 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.008938 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008748 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006488 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006488 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008748 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007214 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007214 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011951 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007901 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014603 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004512 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008792 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006593 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007230 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007901 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004587 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004587 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011951 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005119 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005119 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006593 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007230 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007152 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008792 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005132 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004393 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.015035 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016698 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.008829 |
|
||
| 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.005217 |
|
||
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.005927 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006293 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005722 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006463 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005522 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006302 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.008066 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005875 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004990 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005691 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007661 |
|
||
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004881 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005885 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.006302 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005600 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007830 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005733 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005132 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004393 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.015035 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016698 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.008828 |
|
||
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.005927 |
|
||
| 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.005217 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006293 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006463 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005522 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005722 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008067 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005875 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004990 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006302 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007660 |
|
||
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004881 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005885 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005691 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.006302 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005599 |
|
||
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005733 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007152 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006022 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013336 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007664 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004907 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005273 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005257 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010142 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006795 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007852 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019790 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015552 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014603 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016388 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004512 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005163 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006022 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015552 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007664 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004907 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.005273 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005257 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010141 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006795 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007852 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005163 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.016388 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019790 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198801
|
||
|
||
|
||
Printed all double excitations greater than 0.004373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3686 % / 0.9728 %
|
||
|
||
||T1||/||T2|| : 8.5763
|
||
|
||
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 | | -0.699345 |
|
||
| 3 6 | 1 1 | 24 | | 0.699346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009446 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009446 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005511 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.005511 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019753 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.019753 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006733 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.006383 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.006733 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.006384 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015731 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.015731 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.008093 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.009716 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.008093 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.009716 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009082 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.006662 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006662 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.009082 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007758 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007758 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.014845 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.009361 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.015640 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.005243 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008947 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.007183 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.007170 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.009361 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.005255 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.005255 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.014846 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005269 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005269 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007183 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007170 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007300 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.008947 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004992 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.015191 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016749 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.005959 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.006532 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005786 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.006594 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005786 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.005208 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.008770 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.006262 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.005208 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005812 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007010 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005812 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.014054 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.010190 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.011826 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.010743 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.006537 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.006671 |
|
||
| 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | -0.004958 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | -0.004992 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.015192 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.016749 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.005959 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006532 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006594 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005786 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005786 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008770 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006262 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005208 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005208 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.007010 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.005812 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.005812 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.010190 |
|
||
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.006672 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.010743 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007300 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006052 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013315 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007659 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.005035 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005374 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005182 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010399 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006701 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007782 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020313 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.018799 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015640 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016744 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005243 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005235 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.006052 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.018799 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.007659 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | -0.005035 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005374 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.005182 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.010399 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006701 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007782 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.005235 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.016744 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.020313 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.013314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198654
|
||
|
||
|
||
Printed all double excitations greater than 0.004633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0998 %
|
||
|
||
Double Excitation Contribution (+/-): 29.6213 % / 70.2790 %
|
||
|
||
||T1||/||T2|| : 0.0316
|
||
|
||
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 | | 0.019050 |
|
||
| 2 7 | 2 1 | 32 | | -0.009957 |
|
||
| 3 6 | 1 1 | 24 | | -0.019050 |
|
||
| 3 6 | 2 1 | 25 | | 0.009957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.466910 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.509638 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.243189 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.261475 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.509638 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.261475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.006318
|
||
|
||
|
||
Printed all double excitations greater than 0.199900
|
||
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= 0.887823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864429 23.522305
|
||
2 0.887526 24.150801
|
||
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= 0.887526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864428 23.522287
|
||
2 0.887525 24.150783
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.240656625255951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3099 % / 0.8664 %
|
||
|
||
||T1||/||T2|| : 9.1660
|
||
|
||
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 | | 0.698040 |
|
||
| 3 6 | 1 1 | 24 | | 0.698040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009432 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009432 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005572 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005572 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019428 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019428 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006098 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005606 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006098 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005606 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015378 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.015378 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007548 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.008827 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.007548 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.008827 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008703 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006447 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006447 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008703 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007168 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007168 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011813 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007785 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014336 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004514 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008761 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006565 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007200 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007785 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004563 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004563 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011813 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005120 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005120 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006565 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007200 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007137 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008761 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005116 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004377 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.014894 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016598 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.008660 |
|
||
| 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.005136 |
|
||
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.005841 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006276 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005704 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006410 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005504 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006287 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007988 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005804 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004976 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005666 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007534 |
|
||
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004819 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005859 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.006070 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005472 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007800 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005713 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005116 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004377 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.014894 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016598 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.008660 |
|
||
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.005841 |
|
||
| 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.005136 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006276 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006410 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005504 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005704 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007988 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005804 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004976 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006287 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007534 |
|
||
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004819 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005859 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005666 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.006070 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005472 |
|
||
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005713 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007137 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005988 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013169 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007634 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004853 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005258 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005169 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010019 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006745 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007791 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019549 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015375 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014336 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016167 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004514 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005168 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005988 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015375 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007634 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004853 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.005258 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005169 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010019 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006745 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007791 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005168 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.016167 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019549 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198820
|
||
|
||
|
||
Printed all double excitations greater than 0.004338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3609 % / 0.9555 %
|
||
|
||
||T1||/||T2|| : 8.6582
|
||
|
||
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 | | -0.699443 |
|
||
| 3 6 | 1 1 | 24 | | 0.699443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009417 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009417 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005505 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.005505 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019643 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.019643 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006679 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.006332 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.006679 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.006332 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015590 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.015590 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007981 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.009600 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.007981 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.009600 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009036 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.006620 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006620 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.009036 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007707 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007707 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.014697 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.009238 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.015356 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.005247 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008915 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.007151 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.007142 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.009238 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.005228 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.005228 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.014697 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005269 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005269 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007151 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007142 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007283 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.008915 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004979 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.015046 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016644 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.005724 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.006515 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005769 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.006537 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005769 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.005195 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.008677 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.006184 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.005195 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005796 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.006889 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005796 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.013493 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.009773 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.011546 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.010511 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.006352 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.006510 |
|
||
| 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | -0.004865 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | -0.004979 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.015046 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.016644 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.005724 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006515 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006537 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005769 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005769 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008677 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006184 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005195 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005195 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.006889 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.005796 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.005796 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.009773 |
|
||
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.006510 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.010511 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007283 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006020 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013146 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007632 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004977 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005359 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005090 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010271 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006650 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007719 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020067 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.018605 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015356 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016518 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005247 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005239 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.006020 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.018605 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.007632 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | -0.004977 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005359 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.005090 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.010271 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006650 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007719 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.005239 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.016518 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.020067 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.013146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.198679
|
||
|
||
|
||
Printed all double excitations greater than 0.004589
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.864428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864407 23.521699
|
||
|
||
Converged root to diff. 0.000022 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.263775034987788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8247 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3096 % / 0.8657 %
|
||
|
||
||T1||/||T2|| : 9.1700
|
||
|
||
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 | | 0.698046 |
|
||
| 3 6 | 1 1 | 24 | | 0.698046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009429 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009429 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005571 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005571 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019423 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019423 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006095 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005603 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006095 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005603 |
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015372 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.015372 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007542 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.008821 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.007542 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.008821 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008697 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006442 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006442 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008697 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007164 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007164 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011805 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007779 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014323 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004515 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008759 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006563 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007198 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007779 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004561 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004561 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011805 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005121 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005121 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006563 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007198 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007135 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008759 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005114 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004375 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.014887 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016592 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.008652 |
|
||
| 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.005134 |
|
||
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.005837 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006275 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005703 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006405 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005502 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006286 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007987 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005799 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004975 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005665 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007532 |
|
||
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004816 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005857 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.006062 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005467 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007797 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005711 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005114 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004375 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.014887 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016592 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.008652 |
|
||
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.005837 |
|
||
| 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.005134 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006275 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006405 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005502 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005703 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007987 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005799 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004975 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006286 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007532 |
|
||
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004816 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005857 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005665 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.006062 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005467 |
|
||
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005711 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007135 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005986 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013157 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007633 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004848 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005257 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005165 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010012 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006739 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007785 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019540 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015363 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014323 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016158 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004515 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005168 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005986 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015363 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007633 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004848 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.005257 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005165 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010012 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006739 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007785 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005168 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.016158 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019540 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198821
|
||
|
||
|
||
Printed all double excitations greater than 0.004336
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.6219987271
|
||
Total MP2 energy: -199.1099058460
|
||
Total CC2 energy: -199.1127682074
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0560173 | 28.73569 | 231769.002 | 97.35 |
|
||
| ^1Ag | 2 | 1.1251293 | 30.61633 | 246937.335 | 96.35 |
|
||
| ^1Ag | 3 | 1.1679717 | 31.78213 | 256340.156 | 96.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9800555 | 26.66867 | 215097.309 | 99.33 |
|
||
| ^3Ag | 2 | 1.0275335 | 27.96061 | 225517.534 | 99.11 |
|
||
| ^3Ag | 3 | 1.1211865 | 30.50904 | 246071.992 | 99.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5021571 | 13.66439 | 110210.747 | 97.49 |
|
||
| ^1B3u | 2 | 0.8855962 | 24.09830 | 194365.889 | 96.47 |
|
||
| ^1B3u | 3 | 1.1313653 | 30.78602 | 248305.985 | 95.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4418519 | 12.02340 | 96975.279 | 99.18 |
|
||
| ^3B3u | 2 | 0.8613212 | 23.43774 | 189038.150 | 98.82 |
|
||
| ^3B3u | 3 | 1.0989564 | 29.90413 | 241193.058 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5021571 | 13.66439 | 110210.747 | 97.49 |
|
||
| ^1B2u | 2 | 0.8855962 | 24.09830 | 194365.889 | 96.47 |
|
||
| ^1B2u | 3 | 1.1313653 | 30.78602 | 248305.985 | 95.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4418519 | 12.02340 | 96975.279 | 99.18 |
|
||
| ^3B2u | 2 | 0.8613212 | 23.43774 | 189038.150 | 98.82 |
|
||
| ^3B2u | 3 | 1.0989564 | 29.90413 | 241193.058 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0524020 | 28.63732 | 230975.542 | 97.21 |
|
||
| ^1B1g | 2 | 1.0560175 | 28.73570 | 231769.044 | 97.00 |
|
||
| ^1B1g | 3 | 1.2440282 | 33.85173 | 273032.631 | 95.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0275332 | 27.96060 | 225517.474 | 99.11 |
|
||
| ^3B1g | 2 | 1.0534640 | 28.66621 | 231208.620 | 98.96 |
|
||
| ^3B1g | 3 | 1.2318401 | 33.52007 | 270357.648 | 98.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8796378 | 23.93616 | 193058.187 | 96.98 |
|
||
| ^1B1u | 2 | 0.8824504 | 24.01270 | 193675.478 | 97.05 |
|
||
| ^1B1u | 3 | 0.9910502 | 26.96785 | 217510.371 | 96.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7968278 | 21.68279 | 174883.491 | 99.36 |
|
||
| ^3B1u | 2 | 0.8278841 | 22.52787 | 181699.560 | 99.16 |
|
||
| ^3B1u | 3 | 0.8610626 | 23.43070 | 188981.388 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7609691 | 20.70702 | 167013.412 | 96.76 |
|
||
| ^1B2g | 2 | 0.8555038 | 23.27944 | 187761.379 | 96.36 |
|
||
| ^1B2g | 3 | 0.9540722 | 25.96163 | 209394.644 | 96.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.7418397 | 20.18648 | 162814.986 | 98.93 |
|
||
| ^3B2g | 2 | 0.8029964 | 21.85064 | 176237.333 | 98.93 |
|
||
| ^3B2g | 3 | 0.9450788 | 25.71690 | 207420.824 | 98.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7609691 | 20.70702 | 167013.412 | 96.76 |
|
||
| ^1B3g | 2 | 0.8555038 | 23.27944 | 187761.379 | 96.36 |
|
||
| ^1B3g | 3 | 0.9540722 | 25.96163 | 209394.644 | 96.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.7418397 | 20.18648 | 162814.986 | 98.93 |
|
||
| ^3B3g | 2 | 0.8029964 | 21.85064 | 176237.333 | 98.93 |
|
||
| ^3B3g | 3 | 0.9450788 | 25.71690 | 207420.824 | 98.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8824502 | 24.01269 | 193675.439 | 97.05 |
|
||
| ^1Au | 2 | 0.8832789 | 24.03524 | 193857.312 | 97.16 |
|
||
| ^1Au | 3 | 1.4172001 | 38.56398 | 311039.461 | 95.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8610638 | 23.43074 | 188981.648 | 99.02 |
|
||
| ^3Au | 2 | 0.8844101 | 24.06602 | 194105.588 | 98.93 |
|
||
| ^3Au | 3 | 1.4041980 | 38.21017 | 308185.829 | 98.32 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.0567509231
|
||
2 ^1Ag -197.9876389117
|
||
3 ^1Ag -197.9447965065
|
||
1 ^3Ag -198.1327127447
|
||
2 ^3Ag -198.0852347073
|
||
3 ^3Ag -197.9915817069
|
||
1 ^1B3u -198.6106110923
|
||
2 ^1B3u -198.2271720467
|
||
3 ^1B3u -197.9814028845
|
||
1 ^3B3u -198.6709163192
|
||
2 ^3B3u -198.2514470138
|
||
3 ^3B3u -198.0138117630
|
||
1 ^1B2u -198.6106110923
|
||
2 ^1B2u -198.2271720467
|
||
3 ^1B2u -197.9814028845
|
||
1 ^3B2u -198.6709163192
|
||
2 ^3B2u -198.2514470138
|
||
3 ^3B2u -198.0138117630
|
||
1 ^1B1g -198.0603661928
|
||
2 ^1B1g -198.0567507317
|
||
3 ^1B1g -197.8687399953
|
||
1 ^3B1g -198.0852349820
|
||
2 ^3B1g -198.0593042121
|
||
3 ^3B1g -197.8809281149
|
||
1 ^1B1u -198.2331303782
|
||
2 ^1B1u -198.2303177916
|
||
3 ^1B1u -198.1217180292
|
||
1 ^3B1u -198.3159403837
|
||
2 ^3B1u -198.2848840905
|
||
3 ^3B1u -198.2517056388
|
||
1 ^1B2g -198.3517991039
|
||
2 ^1B2g -198.2572644070
|
||
3 ^1B2g -198.1586960017
|
||
1 ^3B2g -198.3709285383
|
||
2 ^3B2g -198.3097718260
|
||
3 ^3B2g -198.1676893863
|
||
1 ^1B3g -198.3517991039
|
||
2 ^1B3g -198.2572644070
|
||
3 ^1B3g -198.1586960017
|
||
1 ^3B3g -198.3709285383
|
||
2 ^3B3g -198.3097718260
|
||
3 ^3B3g -198.1676893863
|
||
1 ^1Au -198.2303179709
|
||
2 ^1Au -198.2294892928
|
||
3 ^1Au -197.6955681309
|
||
1 ^3Au -198.2517044546
|
||
2 ^3Au -198.2283580645
|
||
3 ^3Au -197.7085702384
|
||
|
||
|
||
Total SCF energy: -198.6219987271
|
||
Total RSTAR energy: -199.1127682074
|
||
Total CCSD energy: -199.1163395656
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0551217 | 28.71132 | 231572.447 | 96.01 |
|
||
| ^1Ag | 2 | 1.1218201 | 30.52628 | 246211.041 | 89.68 |
|
||
| ^1Ag | 3 | 1.1705248 | 31.85160 | 256900.498 | 95.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9793528 | 26.64955 | 214943.103 | 99.34 |
|
||
| ^3Ag | 2 | 1.0286187 | 27.99014 | 225755.711 | 99.14 |
|
||
| ^3Ag | 3 | 1.1207986 | 30.49848 | 245986.867 | 98.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5025172 | 13.67419 | 110289.779 | 97.11 |
|
||
| ^1B3u | 2 | 0.8884910 | 24.17707 | 195001.224 | 96.04 |
|
||
| ^1B3u | 3 | 1.1348799 | 30.88165 | 249077.336 | 94.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4402673 | 11.98028 | 96627.511 | 99.11 |
|
||
| ^3B3u | 2 | 0.8631797 | 23.48831 | 189446.034 | 98.79 |
|
||
| ^3B3u | 3 | 1.1010409 | 29.96085 | 241650.533 | 98.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5025172 | 13.67419 | 110289.779 | 97.11 |
|
||
| ^1B2u | 2 | 0.8884910 | 24.17707 | 195001.224 | 96.04 |
|
||
| ^1B2u | 3 | 1.1348799 | 30.88165 | 249077.336 | 94.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4402673 | 11.98028 | 96627.511 | 99.11 |
|
||
| ^3B2u | 2 | 0.8631797 | 23.48831 | 189446.034 | 98.79 |
|
||
| ^3B2u | 3 | 1.1010409 | 29.96085 | 241650.533 | 98.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0542787 | 28.68838 | 231387.424 | 97.05 |
|
||
| ^1B1g | 2 | 1.0551221 | 28.71133 | 231572.523 | 95.13 |
|
||
| ^1B1g | 3 | 1.1899026 | 32.37890 | 261153.439 | 3.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0286182 | 27.99013 | 225755.603 | 99.14 |
|
||
| ^3B1g | 2 | 1.0515347 | 28.61372 | 230785.198 | 98.30 |
|
||
| ^3B1g | 3 | 1.1583711 | 31.52088 | 254233.076 | 14.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8826327 | 24.01766 | 193715.485 | 96.69 |
|
||
| ^1B1u | 2 | 0.8845014 | 24.06851 | 194125.619 | 96.80 |
|
||
| ^1B1u | 3 | 0.9951984 | 27.08073 | 218420.808 | 96.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7904186 | 21.50838 | 173476.820 | 99.26 |
|
||
| ^3B1u | 2 | 0.8283581 | 22.54077 | 181803.584 | 99.18 |
|
||
| ^3B1u | 3 | 0.8628292 | 23.47878 | 189369.124 | 99.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7640800 | 20.79168 | 167696.184 | 96.50 |
|
||
| ^1B2g | 2 | 0.8482609 | 23.08235 | 186171.736 | 94.46 |
|
||
| ^1B2g | 3 | 0.9562056 | 26.01968 | 209862.870 | 96.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.7443675 | 20.25527 | 163369.772 | 98.95 |
|
||
| ^3B2g | 2 | 0.7989603 | 21.74082 | 175351.523 | 98.70 |
|
||
| ^3B2g | 3 | 0.9459835 | 25.74152 | 207619.382 | 98.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7640800 | 20.79168 | 167696.184 | 96.50 |
|
||
| ^1B3g | 2 | 0.8482609 | 23.08235 | 186171.736 | 94.46 |
|
||
| ^1B3g | 3 | 0.9562056 | 26.01968 | 209862.870 | 96.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.7443675 | 20.25527 | 163369.772 | 98.95 |
|
||
| ^3B3g | 2 | 0.7989603 | 21.74082 | 175351.523 | 98.70 |
|
||
| ^3B3g | 3 | 0.9459835 | 25.74152 | 207619.382 | 98.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8845013 | 24.06850 | 194125.597 | 96.80 |
|
||
| ^1Au | 2 | 0.8852595 | 24.08914 | 194292.001 | 96.94 |
|
||
| ^1Au | 3 | 1.3872528 | 37.74907 | 304466.795 | 14.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8628261 | 23.47869 | 189368.440 | 99.04 |
|
||
| ^3Au | 2 | 0.8861643 | 24.11376 | 194490.573 | 98.94 |
|
||
| ^3Au | 3 | 1.3872453 | 37.74886 | 304465.141 | 64.75 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.0612178533
|
||
2 ^1Ag -197.9945195079
|
||
3 ^1Ag -197.9458147590
|
||
1 ^3Ag -198.1369867193
|
||
2 ^3Ag -198.0877208498
|
||
3 ^3Ag -197.9955409235
|
||
1 ^1B3u -198.6138223544
|
||
2 ^1B3u -198.2278486060
|
||
3 ^1B3u -197.9814597075
|
||
1 ^3B3u -198.6760722246
|
||
2 ^3B3u -198.2531599125
|
||
3 ^3B3u -198.0152987136
|
||
1 ^1B2u -198.6138223544
|
||
2 ^1B2u -198.2278486060
|
||
3 ^1B2u -197.9814597075
|
||
1 ^3B2u -198.6760722246
|
||
2 ^3B2u -198.2531599125
|
||
3 ^3B2u -198.0152987136
|
||
1 ^1B1g -198.0620608776
|
||
2 ^1B1g -198.0612175045
|
||
3 ^1B1g -197.9264369336
|
||
1 ^3B1g -198.0877213416
|
||
2 ^3B1g -198.0648048238
|
||
3 ^3B1g -197.9579684268
|
||
1 ^1B1u -198.2337068625
|
||
2 ^1B1u -198.2318381539
|
||
3 ^1B1u -198.1211411268
|
||
1 ^3B1u -198.3259210092
|
||
2 ^3B1u -198.2879814804
|
||
3 ^3B1u -198.2535103436
|
||
1 ^1B2g -198.3522595234
|
||
2 ^1B2g -198.2680787131
|
||
3 ^1B2g -198.1601339657
|
||
1 ^3B2g -198.3719721084
|
||
2 ^3B2g -198.3173792316
|
||
3 ^3B2g -198.1703560476
|
||
1 ^1B3g -198.3522595234
|
||
2 ^1B3g -198.2680787131
|
||
3 ^1B3g -198.1601339657
|
||
1 ^3B3g -198.3719721084
|
||
2 ^3B3g -198.3173792316
|
||
3 ^3B3g -198.1703560476
|
||
1 ^1Au -198.2318382561
|
||
2 ^1Au -198.2310800661
|
||
3 ^1Au -197.7290867601
|
||
1 ^3Au -198.2535134574
|
||
2 ^3Au -198.2301753042
|
||
3 ^3Au -197.7290942961
|
||
|
||
|
||
Total SCF energy: -198.6219987271
|
||
Total RSTAR energy: -199.1163395656
|
||
Total CC3 energy: -199.1281815866
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0134335 | 27.57693 | 222422.940 | 19.98 |
|
||
| ^1Ag | 2 | 1.0341558 | 28.14081 | 226970.964 | 14.40 |
|
||
| ^1Ag | 3 | 1.0658591 | 29.00350 | 233929.040 | 88.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9816866 | 26.71305 | 215455.303 | 99.23 |
|
||
| ^3Ag | 2 | 1.0303107 | 28.03618 | 226127.069 | 98.97 |
|
||
| ^3Ag | 3 | 1.1208308 | 30.49936 | 245993.932 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5025862 | 13.67607 | 110304.919 | 96.70 |
|
||
| ^1B3u | 2 | 0.8878554 | 24.15978 | 194861.742 | 94.98 |
|
||
| ^1B3u | 3 | 1.1339274 | 30.85573 | 248868.302 | 93.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4405922 | 11.98912 | 96698.804 | 98.98 |
|
||
| ^3B3u | 2 | 0.8630067 | 23.48361 | 189408.065 | 98.46 |
|
||
| ^3B3u | 3 | 1.1004897 | 29.94585 | 241529.573 | 97.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5025862 | 13.67607 | 110304.919 | 96.70 |
|
||
| ^1B2u | 2 | 0.8878554 | 24.15978 | 194861.742 | 94.98 |
|
||
| ^1B2u | 3 | 1.1339274 | 30.85573 | 248868.302 | 93.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4405922 | 11.98912 | 96698.804 | 98.98 |
|
||
| ^3B2u | 2 | 0.8630067 | 23.48361 | 189408.065 | 98.46 |
|
||
| ^3B2u | 3 | 1.1004897 | 29.94585 | 241529.573 | 97.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0134278 | 27.57677 | 222421.686 | 13.59 |
|
||
| ^1B1g | 2 | 1.0557638 | 28.72880 | 231713.378 | 96.48 |
|
||
| ^1B1g | 3 | 1.0658596 | 29.00352 | 233929.147 | 83.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9781146 | 26.61585 | 214671.330 | 17.67 |
|
||
| ^3B1g | 2 | 1.0303116 | 28.03620 | 226127.253 | 98.97 |
|
||
| ^3B1g | 3 | 1.0603386 | 28.85328 | 232717.424 | 97.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8838200 | 24.04997 | 193976.064 | 96.08 |
|
||
| ^1B1u | 2 | 0.8858072 | 24.10404 | 194412.213 | 96.14 |
|
||
| ^1B1u | 3 | 0.9934071 | 27.03198 | 218027.652 | 95.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7905073 | 21.51080 | 173496.302 | 99.16 |
|
||
| ^3B1u | 2 | 0.8304909 | 22.59881 | 182271.682 | 99.00 |
|
||
| ^3B1u | 3 | 0.8644071 | 23.52171 | 189715.418 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7650852 | 20.81903 | 167916.788 | 95.75 |
|
||
| ^1B2g | 2 | 0.8457031 | 23.01275 | 185610.378 | 92.70 |
|
||
| ^1B2g | 3 | 0.9571999 | 26.04673 | 210081.084 | 95.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.7459683 | 20.29883 | 163721.120 | 98.71 |
|
||
| ^3B2g | 2 | 0.7975313 | 21.70193 | 175037.887 | 98.32 |
|
||
| ^3B2g | 3 | 0.9475779 | 25.78491 | 207969.299 | 98.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7650852 | 20.81903 | 167916.788 | 95.75 |
|
||
| ^1B3g | 2 | 0.8457031 | 23.01275 | 185610.378 | 92.70 |
|
||
| ^1B3g | 3 | 0.9571999 | 26.04673 | 210081.084 | 95.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.7459683 | 20.29883 | 163721.120 | 98.71 |
|
||
| ^3B3g | 2 | 0.7975313 | 21.70193 | 175037.887 | 98.32 |
|
||
| ^3B3g | 3 | 0.9475779 | 25.78491 | 207969.299 | 98.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8858063 | 24.10402 | 194412.011 | 96.14 |
|
||
| ^1Au | 2 | 0.8865531 | 24.12434 | 194575.917 | 96.27 |
|
||
| ^1Au | 3 | 1.2511046 | 34.04429 | 274585.715 | 0.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8644066 | 23.52170 | 189715.308 | 98.82 |
|
||
| ^3Au | 2 | 0.8875250 | 24.15078 | 194789.212 | 98.68 |
|
||
| ^3Au | 3 | 1.2124828 | 32.99334 | 266109.219 | 0.10 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.1147480963
|
||
2 ^1Ag -198.0940257731
|
||
3 ^1Ag -198.0623224437
|
||
1 ^3Ag -198.1464949842
|
||
2 ^3Ag -198.0978708431
|
||
3 ^3Ag -198.0073507528
|
||
1 ^1B3u -198.6255953890
|
||
2 ^1B3u -198.2403261525
|
||
3 ^1B3u -197.9942541580
|
||
1 ^3B3u -198.6875894111
|
||
2 ^3B3u -198.2651749338
|
||
3 ^3B3u -198.0276918698
|
||
1 ^1B2u -198.6255953890
|
||
2 ^1B2u -198.2403261525
|
||
3 ^1B2u -197.9942541580
|
||
1 ^3B2u -198.6875894111
|
||
2 ^3B2u -198.2651749338
|
||
3 ^3B2u -198.0276918698
|
||
1 ^1B1g -198.1147538099
|
||
2 ^1B1g -198.0724177430
|
||
3 ^1B1g -198.0623219559
|
||
1 ^3B1g -198.1500670301
|
||
2 ^3B1g -198.0978700015
|
||
3 ^3B1g -198.0678429726
|
||
1 ^1B1u -198.2443615995
|
||
2 ^1B1u -198.2423743606
|
||
3 ^1B1u -198.1347745020
|
||
1 ^3B1u -198.3376742643
|
||
2 ^3B1u -198.2976906892
|
||
3 ^3B1u -198.2637745300
|
||
1 ^1B2g -198.3630963979
|
||
2 ^1B2g -198.2824784716
|
||
3 ^1B2g -198.1709817305
|
||
1 ^3B2g -198.3822132678
|
||
2 ^3B2g -198.3306502841
|
||
3 ^3B2g -198.1806037294
|
||
1 ^1B3g -198.3630963979
|
||
2 ^1B3g -198.2824784716
|
||
3 ^1B3g -198.1709817305
|
||
1 ^3B3g -198.3822132678
|
||
2 ^3B3g -198.3306502841
|
||
3 ^3B3g -198.1806037294
|
||
1 ^1Au -198.2423752790
|
||
2 ^1Au -198.2416284680
|
||
3 ^1Au -197.8770770008
|
||
1 ^3Au -198.2637750350
|
||
2 ^3Au -198.2406566253
|
||
3 ^3Au -197.9156987596
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 7638.148 1947.751
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:17:23 2019
|
||
Host name : nazare073.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 7 minutes 19 seconds
|
||
Total wall time used in DALTON: 32 minutes 28 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:17:23 2019
|
||
Host name : nazare073.cluster
|