18440 lines
866 KiB
Plaintext
18440 lines
866 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:05:36 2019
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Host name : nazare077.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-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-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.600
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 0.80000000 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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| 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
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.846684 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.846684
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 5.019213 0.000000 1.000000 0.000000
|
||
IC 5.019213 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 100688.90 MHz ( 3.358620 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 30.625000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N dxy 21 - 22
|
||
|
||
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: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.05 seconds
|
||
Total wall time used in HERMIT: 0.03 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.787787 -1.430395 -0.399542
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.703235
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.703235
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.729670 -0.788625 -0.141581
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.314165
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.314165
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:05:36 2019
|
||
Host name : nazare077.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.036963773 3.65D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.991380
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.598728762 6.83D-01 -5.62D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.966497
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.619791960 1.28D-01 -2.11D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.975051
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.621036647 2.04D-02 -1.24D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974860
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.621072763 1.84D-03 -3.61D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974955
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.621073121 2.33D-04 -3.58D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974954
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.621073127 2.31D-05 -5.51D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974956
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.621073127 1.01D-06 -5.10D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974956
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.621073127 2.27D-07 -5.68D-14 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.621073126644 2.27D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.62799067 -1.64612170 -0.64195031 0.74043727 0.88682197
|
||
1.69534635 2.90360227 3.83727577
|
||
|
||
2 B3u -0.74676677 0.77796218 2.21174733
|
||
|
||
3 B2u -0.74676677 0.77796218 2.21174733
|
||
|
||
4 B1g 1.69534635
|
||
|
||
5 B1u -15.60486171 -0.68393165 0.62893448 1.44428684 2.03829300
|
||
2.50101372 4.48015009 4.82782466
|
||
|
||
6 B2g 0.32728538 1.13832610 3.32849376
|
||
|
||
7 B3g 0.32728538 1.13832610 3.32849376
|
||
|
||
8 Au 2.50101372
|
||
|
||
E(LUMO) : 0.32728538 au (symmetry 7)
|
||
- E(HOMO) : -0.64195031 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.96923569 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.022 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.621073126644
|
||
@ Nuclear repulsion: 30.625000000000
|
||
@ Electronic energy: -139.246073126644
|
||
|
||
@ Final gradient norm: 0.000000227045
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:05:36 2019
|
||
Host name : nazare077.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7056 -0.0582 0.0122 -0.1767 -0.3246 -0.0000 -0.4790
|
||
2 N :s 0.0049 0.6218 0.2162 -0.6528 -1.4160 -0.0000 -0.9955
|
||
3 N :s -0.0000 -0.2198 0.2418 0.4247 1.9481 0.0000 1.2023
|
||
4 N :pz -0.0052 -0.4102 0.6740 0.5057 -0.5038 0.0000 0.2182
|
||
5 N :pz 0.0027 0.1687 -0.1219 -1.4307 0.3950 -0.0000 -0.9099
|
||
6 N :dxx -0.0016 -0.0093 0.0070 -0.0210 -0.1100 -0.3041 -0.4313
|
||
7 N :dyy -0.0016 -0.0093 0.0070 -0.0210 -0.1100 0.3041 -0.4313
|
||
8 N :dzz 0.0002 0.0266 -0.0240 -0.0246 -0.1849 0.0000 0.4005
|
||
|
||
Orbital 8
|
||
1 N :s 0.6664
|
||
2 N :s 3.4487
|
||
3 N :s -1.2981
|
||
4 N :pz 0.0257
|
||
5 N :pz 0.2083
|
||
6 N :dxx -0.3890
|
||
7 N :dyy -0.3890
|
||
8 N :dzz -0.9001
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6685 -0.8124 0.5774
|
||
2 N :px -0.1204 0.9894 -0.3849
|
||
3 N :dxz -0.0525 0.0904 0.6368
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6685 -0.8124 0.5774
|
||
2 N :py -0.1204 0.9894 -0.3849
|
||
3 N :dyz -0.0525 0.0904 0.6368
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.6083
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7104 -0.0072 -0.0167 -0.5532 -0.3461 -0.0000 0.3405
|
||
2 N :s 0.0113 0.5738 0.3047 -1.9339 -1.6937 -0.0000 2.6230
|
||
3 N :s -0.0041 0.0586 8.3269 10.9264 9.9980 0.0000 6.2535
|
||
4 N :pz -0.0065 0.3734 0.1032 -0.7856 0.3294 -0.0000 -1.1488
|
||
5 N :pz 0.0027 -0.0128 -3.9799 -2.8709 -3.5260 -0.0000 -1.9652
|
||
6 N :dxx -0.0012 0.0042 -0.0201 -0.0569 -0.2368 -0.4390 -0.7459
|
||
7 N :dyy -0.0012 0.0042 -0.0201 -0.0569 -0.2368 0.4390 -0.7459
|
||
8 N :dzz 0.0003 -0.0045 0.0383 -0.1710 0.2795 0.0000 -0.1622
|
||
|
||
Orbital 8
|
||
1 N :s -1.1894
|
||
2 N :s -3.3396
|
||
3 N :s 5.0059
|
||
4 N :pz 2.6705
|
||
5 N :pz -1.9124
|
||
6 N :dxx -0.1626
|
||
7 N :dyy -0.1626
|
||
8 N :dzz -0.9042
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.5559 -1.0715 -1.2280
|
||
2 N :px 0.7532 1.8455 -0.0778
|
||
3 N :dxz 0.0042 -0.2145 1.4183
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.5559 -1.0715 -1.2280
|
||
2 N :py 0.7532 1.8455 -0.0778
|
||
3 N :dyz 0.0042 -0.2145 1.4183
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.8780
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:05:36 2019
|
||
Host name : nazare077.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6280
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6049
|
||
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 : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -108.8693906004494778
|
||
Iter. 1: Coupled cluster CC2 energy : -108.8693783440041472
|
||
Iter. 2: Coupled cluster CC2 energy : -108.8706363229174201
|
||
Iter. 3: Coupled cluster CC2 energy : -108.8707199645574093
|
||
Iter. 4: Coupled cluster CC2 energy : -108.8707122736767587
|
||
Iter. 5: Coupled cluster CC2 energy : -108.8707121906792139
|
||
Iter. 6: Coupled cluster CC2 energy : -108.8707122398305245
|
||
Iter. 7: Coupled cluster CC2 energy : -108.8707122390819677
|
||
|
||
CC2 energy converged to within 0.10D-07 is -108.870712239082
|
||
Final 2-norm of the CC vector function: 1.29776459D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6210731266
|
||
|
||
Total MP2 energy: -108.8693906004
|
||
|
||
Total CC2 energy: -108.8707122391
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9353753780 25.4528587916
|
||
2 0.9825501534 26.7365497295
|
||
3 1.0993920235 29.9159787483
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.935336861070780
|
||
@@ 1 2 -107.888162085690880
|
||
@@ 1 3 -107.771320215600710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9111 %
|
||
|
||
Double Excitation Contribution : 3.0889 %
|
||
|
||
||T1||/||T2|| : 5.6013
|
||
|
||
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 | 6 | | 0.329304 |
|
||
| 5 5 | 1 1 | 15 | | 0.889709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.038604 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.039072 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.066633 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.066635 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.041257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.196887
|
||
|
||
Printed all double excitations greater than 0.035150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7132 %
|
||
|
||
Double Excitation Contribution : 4.2868 %
|
||
|
||
||T1||/||T2|| : 4.7252
|
||
|
||
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 | 6 | | 0.897083 |
|
||
| 5 5 | 1 1 | 15 | | -0.355704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.046080 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.062766 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.062765 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.083266 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.083265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.195666
|
||
|
||
Printed all double excitations greater than 0.041409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1057 %
|
||
|
||
Double Excitation Contribution : 3.8943 %
|
||
|
||
||T1||/||T2|| : 4.9677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.923766 |
|
||
| 2 2 | 1 1 | 11 | | -0.224541 |
|
||
| 3 3 | 1 1 | 13 | | -0.224599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.075078 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.075081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196067
|
||
|
||
Printed all double excitations greater than 0.039468
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8441403940 22.9702285882
|
||
2 0.9595168361 26.1097812835
|
||
3 1.0139909327 27.5920968554
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.026571845084092
|
||
@@ 1 2 -107.911195402964736
|
||
@@ 1 3 -107.856721306372322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4979 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1392 % / 0.3629 %
|
||
|
||
||T1||/||T2|| : 14.0775
|
||
|
||
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 | 6 | | 0.490501 |
|
||
| 1 1 | 2 2 | 7 | | -0.257015 |
|
||
| 5 5 | 1 1 | 15 | | 0.819952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.020516 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.020517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199497
|
||
|
||
|
||
Printed all double excitations greater than 0.014171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4047 % / 0.8608 %
|
||
|
||
||T1||/||T2|| : 8.8331
|
||
|
||
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 | 6 | | 0.836635 |
|
||
| 1 1 | 2 2 | 7 | | 0.322936 |
|
||
| 5 5 | 1 1 | 15 | | -0.362219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.028990 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.028991 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.026158 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.026159 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.037516 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.037516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.198731
|
||
|
||
|
||
Printed all double excitations greater than 0.022498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5714 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5255 % / 0.9031 %
|
||
|
||
||T1||/||T2|| : 8.3066
|
||
|
||
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 | 6 | | -0.218043 |
|
||
| 1 1 | 2 2 | 7 | | 0.683082 |
|
||
| 2 2 | 1 1 | 11 | | 0.393325 |
|
||
| 3 3 | 1 1 | 13 | | 0.393308 |
|
||
| 5 5 | 1 1 | 15 | | 0.393134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 271 | -0.024223 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 363 | -0.024224 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.027984 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.031823 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.027984 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.031821 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.031772 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.031771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.198566
|
||
|
||
|
||
Printed all double excitations greater than 0.023905
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6170118455 16.7897463913
|
||
2 0.9691099821 26.3708240654
|
||
3 1.1170080814 30.3953360683
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.253700393533464
|
||
@@ 2 2 -107.901602256954519
|
||
@@ 2 3 -107.753704157691729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1409 %
|
||
|
||
Double Excitation Contribution : 3.8591 %
|
||
|
||
||T1||/||T2|| : 4.9913
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.971194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.105888 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.039998 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.082689 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.042832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.196103
|
||
|
||
Printed all double excitations greater than 0.039289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8569 %
|
||
|
||
Double Excitation Contribution : 3.1431 %
|
||
|
||
||T1||/||T2|| : 5.5512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.979209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.047071 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.038424 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.039847 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.069969 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.070928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.196832
|
||
|
||
Printed all double excitations greater than 0.035457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8668 %
|
||
|
||
Double Excitation Contribution : 2.1332 %
|
||
|
||
||T1||/||T2|| : 6.7733
|
||
|
||
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 | 5 | | 0.980736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.043000 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.040591 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.042656 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.056530 |
|
||
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.035380 |
|
||
| 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | -0.033543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.197855
|
||
|
||
Printed all double excitations greater than 0.029211
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5087368368 13.8434335275
|
||
2 0.9415793213 25.6216766773
|
||
3 1.0862180698 29.5574972319
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.361975402296409
|
||
@@ 2 2 -107.929132917736638
|
||
@@ 2 3 -107.784494169327658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2162 % / 0.6207 %
|
||
|
||
||T1||/||T2|| : 10.8856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.983244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.026491 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.026592 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.037483 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199161
|
||
|
||
|
||
Printed all double excitations greater than 0.018296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2688 % / 0.6481 %
|
||
|
||
||T1||/||T2|| : 10.3954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.982675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.026346 |
|
||
| 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.023152 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.033730 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.033993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199081
|
||
|
||
|
||
Printed all double excitations greater than 0.019151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4553 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1268 % / 0.4179 %
|
||
|
||
||T1||/||T2|| : 13.5125
|
||
|
||
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 | 5 | | 0.974193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | -0.015098 |
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.021025 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.019475 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.019587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.199455
|
||
|
||
|
||
Printed all double excitations greater than 0.014761
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6170118455 16.7897463913
|
||
2 0.9691099821 26.3708240654
|
||
3 1.1170080814 30.3953360683
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.253700393533464
|
||
@@ 3 2 -107.901602256954519
|
||
@@ 3 3 -107.753704157691729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1409 %
|
||
|
||
Double Excitation Contribution : 3.8591 %
|
||
|
||
||T1||/||T2|| : 4.9913
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.971194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.082689 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.105888 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.039998 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.042832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.196103
|
||
|
||
Printed all double excitations greater than 0.039289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8569 %
|
||
|
||
Double Excitation Contribution : 3.1431 %
|
||
|
||
||T1||/||T2|| : 5.5512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.979209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.047071 |
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.038424 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.039847 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.070928 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.069969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.196832
|
||
|
||
Printed all double excitations greater than 0.035457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8668 %
|
||
|
||
Double Excitation Contribution : 2.1332 %
|
||
|
||
||T1||/||T2|| : 6.7733
|
||
|
||
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 | 6 | | 0.980736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.042656 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.043000 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.056530 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.040591 |
|
||
| 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | -0.033543 |
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.035380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.197855
|
||
|
||
Printed all double excitations greater than 0.029211
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5087368368 13.8434335275
|
||
2 0.9415793213 25.6216766773
|
||
3 1.0862180698 29.5574972319
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.361975402296409
|
||
@@ 3 2 -107.929132917736638
|
||
@@ 3 3 -107.784494169327658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2162 % / 0.6207 %
|
||
|
||
||T1||/||T2|| : 10.8856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.983244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.037483 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.026491 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020889 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.026592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199161
|
||
|
||
|
||
Printed all double excitations greater than 0.018296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2688 % / 0.6481 %
|
||
|
||
||T1||/||T2|| : 10.3954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.982675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.026346 |
|
||
| 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.023152 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.033993 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.033730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199081
|
||
|
||
|
||
Printed all double excitations greater than 0.019151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4553 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1268 % / 0.4179 %
|
||
|
||
||T1||/||T2|| : 13.5125
|
||
|
||
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 | 6 | | 0.974193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.021025 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.019587 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.019475 |
|
||
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | 0.015098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.199455
|
||
|
||
|
||
Printed all double excitations greater than 0.014761
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no.365
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1002042516 29.9380805991
|
||
2 1.1034183723 30.0255412740
|
||
3 1.7896987520 48.7001803605
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.770507987504971
|
||
@@ 4 2 -107.767293866745703
|
||
@@ 4 3 -107.081013487090317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0137 %
|
||
|
||
Double Excitation Contribution : 1.9863 %
|
||
|
||
||T1||/||T2|| : 7.0246
|
||
|
||
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 | 5 | | 0.700036 |
|
||
| 3 2 | 1 1 | 3 | | 0.700036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.032325 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.032325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
Printed all single excitations greater than 0.198004
|
||
|
||
Printed all double excitations greater than 0.028187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1507 %
|
||
|
||
Double Excitation Contribution : 1.8493 %
|
||
|
||
||T1||/||T2|| : 7.2853
|
||
|
||
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 | 5 | | 0.700536 |
|
||
| 3 2 | 1 1 | 3 | | -0.700536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.028814 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.028814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.198142
|
||
|
||
Printed all double excitations greater than 0.027198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.7002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3787 %
|
||
|
||
Double Excitation Contribution : 11.6213 %
|
||
|
||
||T1||/||T2|| : 2.7577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.938544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.298878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.188020
|
||
|
||
Printed all double excitations greater than 0.068180
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0758075634 29.2742129447
|
||
2 1.1043907977 30.0520023130
|
||
3 1.7825311775 48.5051407376
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.794904675642940
|
||
@@ 4 2 -107.766321441424864
|
||
@@ 4 3 -107.088181061566914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1078 % / 0.4053 %
|
||
|
||
||T1||/||T2|| : 13.9248
|
||
|
||
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 | 5 | | 0.705245 |
|
||
| 3 2 | 1 1 | 3 | | 0.705245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004155 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.002875 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004152 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004155 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.002875 |
|
||
| 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003575 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.003195 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | 0.003575 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004152 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.003195 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.004662 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.006735 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005042 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.008787 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.004041 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.003348 |
|
||
| 1 2 3 1 | 1 2 1 2 | 6 4 | (-) 45 | -0.003063 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.005451 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.009100 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.003820 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.009476 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005042 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.008787 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.003348 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.004662 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.004041 |
|
||
| 3 1 1 2 | 2 3 2 1 | 4 7 | (-) 82 | 0.003063 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.006735 |
|
||
| 4 1 2 2 | 1 4 1 1 | 5 8 | (+) 96 | -0.004108 |
|
||
| 4 1 2 2 | 1 4 1 1 | 5 8 | (-) 96 | -0.003160 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004166 |
|
||
| 1 1 3 2 | 2 2 1 1 | 7 6 | (-) 72 | -0.003160 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.006081 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004166 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | -0.008317 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.006081 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005950 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.006414 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.010587 |
|
||
| 7 1 5 2 | 2 3 1 1 | 12 7 | (+) 90 | -0.003453 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.005451 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.009100 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.009476 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.003820 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005950 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.006414 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.010587 |
|
||
| 1 6 3 5 | 1 2 1 1 | 6 12 | (+) 149 | -0.003453 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.003922 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.004922 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | 0.003076 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.011204 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.003557 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003696 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.006227 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.006700 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003040 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.009766 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005755 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.002922 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.007157 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.004970 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.008255 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.002866 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.003063 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.003504 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.003960 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005755 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | -0.002866 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.003063 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.003922 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.004922 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.003076 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.006227 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.006700 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.011204 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | -0.002922 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.007157 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.003040 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.004970 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.008255 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.003504 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.003960 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.003557 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.009766 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.003696 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.003637 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.003646 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.008717 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.003637 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.003533 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.003112 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.002992 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.003646 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.008717 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.003112 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.002992 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.003533 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003930 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.003930 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.003135 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.011406 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006233 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.004173 |
|
||
| 7 5 2 1 | 3 3 1 2 | 5 9 | (+) 611 | 0.003680 |
|
||
| 7 5 2 1 | 3 3 1 2 | 5 9 | (-) 611 | -0.003888 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.014271 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.007544 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.003924 |
|
||
| 6 5 3 1 | 1 3 1 2 | 6 9 | (+) 612 | -0.002951 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.004840 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.003221 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.009096 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.004059 |
|
||
| 4 5 5 1 | 1 2 1 2 | 9 8 | (-) 606 | -0.004020 |
|
||
| 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.003258 |
|
||
| 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | -0.002895 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.003924 |
|
||
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | 0.004059 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.003221 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.003135 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | 0.004173 |
|
||
| 8 7 1 3 | 1 2 2 1 | 2 17 | (+) 680 | 0.003680 |
|
||
| 8 7 1 3 | 1 2 2 1 | 2 17 | (-) 680 | -0.003888 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.011406 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.006233 |
|
||
| 7 7 2 3 | 1 2 1 1 | 3 17 | (+) 681 | -0.002951 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | -0.004840 |
|
||
| 6 7 3 3 | 1 1 1 1 | 6 16 | (-) 675 | -0.004020 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.009096 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.014271 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.007544 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | 0.003258 |
|
||
| 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | -0.002895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.199486
|
||
|
||
|
||
Printed all double excitations greater than 0.002865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4207 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1105 % / 0.4689 %
|
||
|
||
||T1||/||T2|| : 13.0999
|
||
|
||
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 | 5 | | -0.705054 |
|
||
| 3 2 | 1 1 | 3 | | 0.705054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.016282 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.016282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199420
|
||
|
||
|
||
Printed all double excitations greater than 0.015223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.5051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2446 % / 0.6491 %
|
||
|
||
||T1||/||T2|| : 10.5311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.991632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 63 | 0.023537 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 140 | 0.023537 |
|
||
| 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | 0.032683 |
|
||
| 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | 0.032683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.199104
|
||
|
||
|
||
Printed all double excitations greater than 0.018906
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6436234967 17.5138862545
|
||
2 0.8168945021 22.2288301554
|
||
3 0.8801509097 23.9501245672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.227088742409848
|
||
@@ 5 2 -108.053817736989558
|
||
@@ 5 3 -107.990561329359579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2329 %
|
||
|
||
Double Excitation Contribution : 1.7671 %
|
||
|
||
||T1||/||T2|| : 7.4558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.694196 |
|
||
| 7 3 | 1 1 | 16 | | -0.694196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.026800 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | 0.026800 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.036575 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.036575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
Printed all double excitations greater than 0.026587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7312 %
|
||
|
||
Double Excitation Contribution : 2.2688 %
|
||
|
||
||T1||/||T2|| : 6.5633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 20 | | 0.213495 |
|
||
| 5 1 | 1 2 | 7 | | -0.296104 |
|
||
| 6 2 | 1 1 | 13 | | 0.644001 |
|
||
| 7 3 | 1 1 | 16 | | 0.644001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.030133 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.030133 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.038685 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.038685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.197718
|
||
|
||
Printed all double excitations greater than 0.030125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4767 %
|
||
|
||
Double Excitation Contribution : 3.5233 %
|
||
|
||
||T1||/||T2|| : 5.2328
|
||
|
||
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 | 7 | | 0.914855 |
|
||
| 6 2 | 1 1 | 13 | | 0.201554 |
|
||
| 7 3 | 1 1 | 16 | | 0.201554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.046204 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.041975 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.054269 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.074050 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.074050 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.039284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.196445
|
||
|
||
Printed all double excitations greater than 0.037541
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5485825811 14.9276913863
|
||
2 0.5916925852 16.1007742687
|
||
3 0.8154108241 22.1884572239
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.322129657939968
|
||
@@ 5 2 -108.279019653931940
|
||
@@ 5 3 -108.055301414968881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6151 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1191 % / 0.2658 %
|
||
|
||
||T1||/||T2|| : 16.0885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.689256 |
|
||
| 7 3 | 1 1 | 16 | | 0.689256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.002915 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003507 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.002915 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.002896 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.002896 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003507 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004434 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.003302 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003632 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003474 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004094 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.002593 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003517 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004001 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004253 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006459 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.004365 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006887 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.002783 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.002516 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.002597 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011770 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.002820 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009788 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003648 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.002714 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003444 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006215 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003869 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004434 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004094 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.002593 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004365 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006887 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.002516 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.002597 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.004158 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009788 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.008506 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.003302 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011770 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.002820 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003632 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003474 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003517 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004001 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004253 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006459 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.008769 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.002714 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004243 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003444 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.002783 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003648 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.002851 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004503 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003630 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004503 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006215 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003869 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003630 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004436 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003925 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003169 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003909 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002641 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005620 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005620 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009110 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.002615 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009110 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004964 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003101 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.002559 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003247 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003010 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004050 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003243 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003560 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002610 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.002969 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003447 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004922 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007849 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003765 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.005623 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.005272 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003036 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007849 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002610 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003389 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007556 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003813 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004436 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003925 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003169 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003909 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009110 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002641 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005620 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009110 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.002615 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004964 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003101 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.002559 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003247 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003010 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005620 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004050 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003560 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007849 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002610 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005623 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.005272 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003036 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.002969 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003765 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003447 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004922 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007849 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003243 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002610 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007556 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003389 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003813 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004094 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004094 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.004158 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004243 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.008506 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.002851 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.008769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.199615
|
||
|
||
|
||
Printed all double excitations greater than 0.002481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5944 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1042 % / 0.3014 %
|
||
|
||
||T1||/||T2|| : 15.6698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.693886 |
|
||
| 7 3 | 1 1 | 16 | | 0.693886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.002847 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003610 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.002847 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003610 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004515 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.010189 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.005341 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.003842 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004348 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003732 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004070 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004545 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006345 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.004856 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.007213 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003151 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.002556 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.002725 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012050 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | 0.002777 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.005537 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003726 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.010292 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004840 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005648 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004303 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004515 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004348 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004856 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007213 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.002556 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.002725 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009004 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005537 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004428 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.010189 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012050 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.002777 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003277 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.005341 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003842 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003732 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004070 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004545 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006345 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003350 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.010292 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003814 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004840 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003151 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003726 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003277 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004427 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003351 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004427 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005648 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004303 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003351 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004527 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004001 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003282 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.003951 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.002798 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005525 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009181 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002687 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005609 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005144 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003228 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.002685 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003385 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.003065 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.004103 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003207 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003565 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.002578 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003245 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004420 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003605 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005202 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003539 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.007546 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.003588 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003548 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.005498 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.006250 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003634 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002735 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002662 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003391 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003694 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003743 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004527 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004001 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003282 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003951 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005609 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002798 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005525 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009181 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.002687 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005144 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003228 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.002685 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003385 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003065 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.003588 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004103 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (+) 764 | -0.002737 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.002578 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003565 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004420 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007546 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.002662 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003694 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005498 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.006250 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003634 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.002735 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003245 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003548 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003605 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005202 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003207 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003539 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003391 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003743 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004391 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.004960 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.002846 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.002940 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003508 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004414 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004391 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.004960 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.002846 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.002940 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009004 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003814 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004428 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003508 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004414 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199594
|
||
|
||
|
||
Printed all double excitations greater than 0.002548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2419 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2255 % / 0.5326 %
|
||
|
||
||T1||/||T2|| : 11.4417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.292843 |
|
||
| 5 1 | 1 2 | 7 | | 0.926080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.028650 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.028650 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | 0.017831 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | 0.017831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.199240
|
||
|
||
|
||
Printed all double excitations greater than 0.017413
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5220415242 14.2054724896
|
||
2 1.0138588609 27.5885029990
|
||
3 1.0393489412 28.2821233668
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.348670714843635
|
||
@@ 6 2 -107.856853378167088
|
||
@@ 6 3 -107.831363297898307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7205 %
|
||
|
||
Double Excitation Contribution : 3.2795 %
|
||
|
||
||T1||/||T2|| : 5.4307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.972947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.040454 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.094806 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.037413 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.073290 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.040539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196693
|
||
|
||
Printed all double excitations greater than 0.036219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6689 %
|
||
|
||
Double Excitation Contribution : 3.3311 %
|
||
|
||
||T1||/||T2|| : 5.3870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.978609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | -0.037150 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.074841 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.074363 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.041289 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.052374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.196641
|
||
|
||
Printed all double excitations greater than 0.036503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0418 %
|
||
|
||
Double Excitation Contribution : 2.9582 %
|
||
|
||
||T1||/||T2|| : 5.7275
|
||
|
||
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 | 7 | | 0.982237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 3 1 1 | 23 7 | 161 | -0.037056 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.054420 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.053628 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.048951 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.064634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.197020
|
||
|
||
Printed all double excitations greater than 0.034399
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4591269292 12.4934792724
|
||
2 0.9921750490 26.9984564612
|
||
3 1.0268749466 27.9426887071
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.411585309853464
|
||
@@ 6 2 -107.878537190108034
|
||
@@ 6 3 -107.843837292497767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2115 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2230 % / 0.5655 %
|
||
|
||
||T1||/||T2|| : 11.2168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.982977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.024288 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.035180 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.019518 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.024225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.199210
|
||
|
||
|
||
Printed all double excitations greater than 0.017760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1148 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2560 % / 0.6292 %
|
||
|
||
||T1||/||T2|| : 10.5818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.908985 |
|
||
| 5 2 | 1 1 | 7 | | -0.364318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.022602 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.032422 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.026948 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.032229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199113
|
||
|
||
|
||
Printed all double excitations greater than 0.018817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0659 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2438 % / 0.6903 %
|
||
|
||
||T1||/||T2|| : 10.2980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.366784 |
|
||
| 5 2 | 1 1 | 7 | | 0.920453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.025229 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.027882 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.022683 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.020843 |
|
||
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | 0.021977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199064
|
||
|
||
|
||
Printed all double excitations greater than 0.019330
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5220415242 14.2054724896
|
||
2 1.0138588609 27.5885029990
|
||
3 1.0393489412 28.2821233668
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.348670714843635
|
||
@@ 7 2 -107.856853378167088
|
||
@@ 7 3 -107.831363297898307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7205 %
|
||
|
||
Double Excitation Contribution : 3.2795 %
|
||
|
||
||T1||/||T2|| : 5.4307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.972947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.040454 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.073290 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.037413 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.094806 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.040539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196693
|
||
|
||
Printed all double excitations greater than 0.036219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6689 %
|
||
|
||
Double Excitation Contribution : 3.3311 %
|
||
|
||
||T1||/||T2|| : 5.3870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.978609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.074363 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.074841 |
|
||
| 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | -0.037150 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.041289 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.052374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.196641
|
||
|
||
Printed all double excitations greater than 0.036503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0418 %
|
||
|
||
Double Excitation Contribution : 2.9582 %
|
||
|
||
||T1||/||T2|| : 5.7275
|
||
|
||
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 | 8 | | 0.982237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 2 4 1 1 | 17 9 | 201 | -0.037056 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.054420 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.048951 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.053628 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.064634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.197020
|
||
|
||
Printed all double excitations greater than 0.034399
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4591269292 12.4934792724
|
||
2 0.9921750490 26.9984564612
|
||
3 1.0268749466 27.9426887071
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.411585309853464
|
||
@@ 7 2 -107.878537190108034
|
||
@@ 7 3 -107.843837292497767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2115 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2230 % / 0.5655 %
|
||
|
||
||T1||/||T2|| : 11.2168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.982977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.024225 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.035180 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.024288 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.019518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.199210
|
||
|
||
|
||
Printed all double excitations greater than 0.017760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1148 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2560 % / 0.6292 %
|
||
|
||
||T1||/||T2|| : 10.5818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.908985 |
|
||
| 5 3 | 1 1 | 8 | | -0.364318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.026948 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.032229 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.022602 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.032422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199113
|
||
|
||
|
||
Printed all double excitations greater than 0.018817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0659 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2438 % / 0.6903 %
|
||
|
||
||T1||/||T2|| : 10.2980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.366784 |
|
||
| 5 3 | 1 1 | 8 | | 0.920453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.025229 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | -0.021977 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.022683 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.027882 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.020843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199064
|
||
|
||
|
||
Printed all double excitations greater than 0.019330
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
3 1.41014780D+00 2.95122994D-05 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.63025817
|
||
2 0.64362382
|
||
3 1.41014780
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 2.951230D-05
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 1.41012706D+00 9.73815207D-06 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.63025817
|
||
2 0.64362368
|
||
3 1.41012706
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 9.738152D-06
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6302581680 17.1501971613
|
||
2 0.6436236465 17.5138903312
|
||
3 1.4101262477 38.3714871094
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.240454071069564
|
||
@@ 8 2 -108.227088592595280
|
||
@@ 8 3 -107.460585991430179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5800 %
|
||
|
||
Double Excitation Contribution : 1.4200 %
|
||
|
||
||T1||/||T2|| : 8.3322
|
||
|
||
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 | 6 | | -0.693562 |
|
||
| 7 2 | 1 1 | 3 | | 0.693564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.004882 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.004882 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.005601 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.007190 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.005601 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.007189 |
|
||
| 6 3 2 2 | 2 1 1 1 | 14 3 | 60 | -0.004939 |
|
||
| 7 3 3 2 | 1 1 1 1 | 16 3 | 62 | 0.004939 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.009979 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005946 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.006325 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012496 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.017118 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.008892 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.009008 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.008428 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.007766 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.009639 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.009639 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.009008 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.008427 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.009979 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005946 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.017118 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.006325 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012496 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.008892 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.007766 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.006641 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.008836 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.006641 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.008836 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009216 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008173 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.006803 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.008160 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.019074 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011918 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.019074 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.010739 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006704 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006302 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011919 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.004991 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.005263 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | 0.008683 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005278 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.007097 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.007097 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.005263 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | 0.008683 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.016052 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.016052 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.005278 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007743 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009216 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008173 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.006803 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.008160 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011919 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011919 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.019074 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.019074 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.010740 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006704 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006303 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.004991 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.005264 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | 0.008683 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.005278 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | -0.008683 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.007097 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.007097 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.005264 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.016052 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005278 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.016052 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007743 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.015027 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.011218 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.015761 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005946 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.005506 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | -0.007809 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.008892 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.008414 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012900 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.011634 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.008673 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.009979 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.020268 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.011156 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.016091 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.014519 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.006535 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.009979 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.015027 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005946 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.005506 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.008892 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.016092 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.006534 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.020268 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.011156 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.011218 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | 0.007809 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.008414 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012899 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.008673 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.015761 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.014519 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.011634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.198575
|
||
|
||
Printed all double excitations greater than 0.004766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2329 %
|
||
|
||
Double Excitation Contribution : 1.7671 %
|
||
|
||
||T1||/||T2|| : 7.4558
|
||
|
||
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 | 6 | | 0.694198 |
|
||
| 7 2 | 1 1 | 3 | | 0.694195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.036574 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.036576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
Printed all double excitations greater than 0.026587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.3715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2414 %
|
||
|
||
Double Excitation Contribution : 3.7586 %
|
||
|
||
||T1||/||T2|| : 5.0602
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.711881 |
|
||
| 7 2 | 2 1 | 4 | | -0.658887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.039921 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.045909 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.041949 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.043188 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.042965 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.040333 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.044249 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.046366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196205
|
||
|
||
Printed all double excitations greater than 0.038774
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
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 0.5916936494 16.1008032289
|
||
2 0.6281583951 17.0930594335
|
||
3 1.3866646888 37.7330656171
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.279018589664190
|
||
@@ 8 2 -108.242553843992937
|
||
@@ 8 3 -107.484047550291550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5944 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1042 % / 0.3014 %
|
||
|
||
||T1||/||T2|| : 15.6702
|
||
|
||
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 | 6 | | 0.693892 |
|
||
| 7 2 | 1 1 | 3 | | 0.693881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.002847 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003609 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.002847 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003610 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004349 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003114 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005817 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.003400 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007147 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.002883 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003911 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004258 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004655 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003815 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004655 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.002883 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003912 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004349 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.009004 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.003400 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004427 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007147 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003114 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005817 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003350 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004257 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003351 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004426 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003351 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004426 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004527 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004001 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003281 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.003951 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009181 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.002797 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005609 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.002687 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005142 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.003228 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.002684 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003386 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003065 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005524 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004103 |
|
||
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003207 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003565 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.002662 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003694 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003588 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.002578 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003245 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004420 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003605 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005202 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003508 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003548 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.005499 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.006251 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003634 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.002735 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.007546 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003391 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003743 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003539 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004527 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004001 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003281 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.003951 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.002797 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005524 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005609 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.002687 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009181 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005142 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.003227 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.002684 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003386 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003065 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004103 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (+) 467 | 0.002738 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.002578 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003565 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004421 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003539 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003588 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.005499 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.006251 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003634 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.002735 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003245 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003548 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003605 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005202 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.007546 |
|
||
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003207 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.002662 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003694 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003509 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003391 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003743 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004857 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.007213 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.005342 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.007725 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004515 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002845 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.002939 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | -0.002556 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.002725 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003841 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004414 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003732 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004070 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004545 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006345 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005647 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004303 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004391 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004960 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.009955 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004188 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.007630 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005716 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003222 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004515 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004391 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004960 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004857 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.007213 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002845 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.002939 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | -0.002557 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.002725 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004414 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.009004 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.007630 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004427 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003223 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.009955 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004188 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.005342 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003841 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003732 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004070 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004545 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006345 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004303 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003349 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.007725 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003815 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005716 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199594
|
||
|
||
|
||
Printed all double excitations greater than 0.002547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1298 % / 0.4218 %
|
||
|
||
||T1||/||T2|| : 13.4269
|
||
|
||
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 | 6 | | 0.696480 |
|
||
| 7 2 | 1 1 | 3 | | -0.696479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.018011 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.018011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.014854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1869 % / 0.8524 %
|
||
|
||
||T1||/||T2|| : 9.7580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.692279 |
|
||
| 7 2 | 2 1 | 4 | | 0.692251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.021262 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.021259 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.021370 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.021377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198958
|
||
|
||
|
||
Printed all double excitations greater than 0.020389
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.8707122390819677
|
||
Iter. 1: Coupled cluster CCSD energy : -108.8780704471755882
|
||
Iter. 2: Coupled cluster CCSD energy : -108.8828056116704914
|
||
Iter. 3: Coupled cluster CCSD energy : -108.8827470084145119
|
||
Iter. 4: Coupled cluster CCSD energy : -108.8828340564467823
|
||
Iter. 5: Coupled cluster CCSD energy : -108.8828414385232719
|
||
Iter. 6: Coupled cluster CCSD energy : -108.8828418405142884
|
||
Iter. 7: Coupled cluster CCSD energy : -108.8828421567517495
|
||
Iter. 8: Coupled cluster CCSD energy : -108.8828421461317504
|
||
Iter. 9: Coupled cluster CCSD energy : -108.8828421414215200
|
||
|
||
CCSD energy converged to within 0.10D-07 is -108.882842141422
|
||
Final 2-norm of the CC vector function: 1.76004730D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6210731266
|
||
|
||
Total RSTAR energy: -108.8707122391
|
||
|
||
Total CCSD energy: -108.8828421414
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9276864686 25.2436329246
|
||
2 0.9809909022 26.6941203449
|
||
3 1.0786364717 29.3511914556
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.955155672779028
|
||
@@ 1 2 -107.901851239269178
|
||
@@ 1 3 -107.804205669673323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6469 %
|
||
|
||
Double Excitation Contribution : 5.3531 %
|
||
|
||
||T1||/||T2|| : 4.2049
|
||
|
||
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 | 6 | | 0.375330 |
|
||
| 5 5 | 1 1 | 15 | | 0.854383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.046869 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.052404 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.048030 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.070857 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.070857 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.047784 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.046483 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.046483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
Printed all single excitations greater than 0.194573
|
||
|
||
Printed all double excitations greater than 0.046273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9101 %
|
||
|
||
Double Excitation Contribution : 6.0899 %
|
||
|
||
||T1||/||T2|| : 3.9269
|
||
|
||
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 | 6 | | 0.872806 |
|
||
| 5 5 | 1 1 | 15 | | -0.393402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.060665 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.065621 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.065621 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.091343 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.091343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.193814
|
||
|
||
Printed all double excitations greater than 0.049355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.8747 %
|
||
|
||
Double Excitation Contribution : 50.1253 %
|
||
|
||
||T1||/||T2|| : 0.9975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.641355 |
|
||
| 2 2 | 1 1 | 11 | | -0.184587 |
|
||
| 3 3 | 1 1 | 13 | | -0.184647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.254495 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.254496 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.375365 |
|
||
| 6 6 1 1 | 2 1 2 2 | 5 4 | 710 | -0.149654 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.375368 |
|
||
| 7 7 1 1 | 2 1 2 2 | 5 4 | 830 | -0.149655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.141244
|
||
|
||
Printed all double excitations greater than 0.141598
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
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 0.8407035078 22.8767061561
|
||
2 0.9573828523 26.0517126296
|
||
3 1.0145830340 27.6082087516
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.042138633671300
|
||
@@ 1 2 -107.925459289135347
|
||
@@ 1 3 -107.868259107402451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1992 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1283 % / 0.6726 %
|
||
|
||
||T1||/||T2|| : 11.1296
|
||
|
||
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 | 6 | | 0.500273 |
|
||
| 1 1 | 2 2 | 7 | | -0.261014 |
|
||
| 5 5 | 1 1 | 15 | | 0.811391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.023610 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.023610 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.023316 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.023316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199198
|
||
|
||
|
||
Printed all double excitations greater than 0.017898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3122 % / 1.1274 %
|
||
|
||
||T1||/||T2|| : 8.2744
|
||
|
||
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 | 6 | | 0.810817 |
|
||
| 1 1 | 2 2 | 7 | | 0.390730 |
|
||
| 5 5 | 1 1 | 15 | | -0.339853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.024177 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.024177 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.025412 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.025412 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.040569 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.040569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.198555
|
||
|
||
|
||
Printed all double excitations greater than 0.023996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4420 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4269 % / 1.1310 %
|
||
|
||
||T1||/||T2|| : 7.9489
|
||
|
||
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 | 6 | | -0.270353 |
|
||
| 1 1 | 2 2 | 7 | | 0.589070 |
|
||
| 2 2 | 1 1 | 11 | | 0.444322 |
|
||
| 3 3 | 1 1 | 13 | | 0.444319 |
|
||
| 5 5 | 1 1 | 15 | | 0.402960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.031818 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.031818 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.031976 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.031975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198436
|
||
|
||
|
||
Printed all double excitations greater than 0.024964
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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 0.6071332368 16.5209357729
|
||
2 0.9619290164 26.1754200489
|
||
3 1.1077929415 30.1445793563
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.275708904632310
|
||
@@ 2 2 -107.920913124988417
|
||
@@ 2 3 -107.775049199921071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1011 %
|
||
|
||
Double Excitation Contribution : 6.8989 %
|
||
|
||
||T1||/||T2|| : 3.6736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.955422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.163067 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.102168 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.060901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.192978
|
||
|
||
Printed all double excitations greater than 0.052531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0033 %
|
||
|
||
Double Excitation Contribution : 4.9967 %
|
||
|
||
||T1||/||T2|| : 4.3604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.970074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.063372 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.047307 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.049301 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.049689 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.076846 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.081703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.194939
|
||
|
||
Printed all double excitations greater than 0.044707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2493 %
|
||
|
||
Double Excitation Contribution : 3.7507 %
|
||
|
||
||T1||/||T2|| : 5.0657
|
||
|
||
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 | 5 | | 0.974308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.044771 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.053100 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.054335 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.062457 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.049697 |
|
||
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.039678 |
|
||
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.042241 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.051301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.196213
|
||
|
||
Printed all double excitations greater than 0.038734
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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 0.5051077841 13.7446819793
|
||
2 0.9348659975 25.4389978431
|
||
3 1.0779823208 29.3333911033
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.377734357367032
|
||
@@ 2 2 -107.947976143911035
|
||
@@ 2 3 -107.804859820606026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8282 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1895 % / 0.9824 %
|
||
|
||
||T1||/||T2|| : 9.1835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.981198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.029326 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.027661 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.051723 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024740 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.023487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198825
|
||
|
||
|
||
Printed all double excitations greater than 0.021650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2323 % / 1.0960 %
|
||
|
||
||T1||/||T2|| : 8.6190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.980940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.024898 |
|
||
| 8 1 5 3 | 1 4 1 1 | 7 9 | (-) 323 | -0.023144 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.039612 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198667
|
||
|
||
|
||
Printed all double excitations greater than 0.023050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1312 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1421 % / 0.7267 %
|
||
|
||
||T1||/||T2|| : 10.6821
|
||
|
||
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 | 5 | | 0.972370 |
|
||
| 1 2 | 2 1 | 6 | | 0.201846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.023090 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.027408 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.020644 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.025258 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.024977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199129
|
||
|
||
|
||
Printed all double excitations greater than 0.018641
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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 0.6071332368 16.5209357729
|
||
2 0.9619290164 26.1754200489
|
||
3 1.1077929415 30.1445793563
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.275708904632310
|
||
@@ 3 2 -107.920913124988417
|
||
@@ 3 3 -107.775049199921071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1011 %
|
||
|
||
Double Excitation Contribution : 6.8989 %
|
||
|
||
||T1||/||T2|| : 3.6736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.955422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.102168 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.163067 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.060901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.192978
|
||
|
||
Printed all double excitations greater than 0.052531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0033 %
|
||
|
||
Double Excitation Contribution : 4.9967 %
|
||
|
||
||T1||/||T2|| : 4.3604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.970074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.063372 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.047307 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.049301 |
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.049689 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.081703 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.076846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.194939
|
||
|
||
Printed all double excitations greater than 0.044707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2493 %
|
||
|
||
Double Excitation Contribution : 3.7507 %
|
||
|
||
||T1||/||T2|| : 5.0657
|
||
|
||
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 | 6 | | 0.974308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.054335 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.044771 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.062457 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.053100 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.049697 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.051301 |
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.039678 |
|
||
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.042241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.196213
|
||
|
||
Printed all double excitations greater than 0.038734
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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 0.5051077841 13.7446819793
|
||
2 0.9348659975 25.4389978431
|
||
3 1.0779823208 29.3333911033
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.377734357367046
|
||
@@ 3 2 -107.947976143911035
|
||
@@ 3 3 -107.804859820606026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8282 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1895 % / 0.9824 %
|
||
|
||
||T1||/||T2|| : 9.1835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.981198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051723 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.029326 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024740 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.027661 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.023487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198825
|
||
|
||
|
||
Printed all double excitations greater than 0.021650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2323 % / 1.0960 %
|
||
|
||
||T1||/||T2|| : 8.6190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.980940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.024898 |
|
||
| 4 1 1 2 | 1 2 2 1 | 2 6 | (-) 297 | -0.023144 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.039572 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198667
|
||
|
||
|
||
Printed all double excitations greater than 0.023050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1312 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1421 % / 0.7267 %
|
||
|
||
||T1||/||T2|| : 10.6821
|
||
|
||
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 | 6 | | 0.972370 |
|
||
| 1 3 | 2 1 | 7 | | 0.201846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.023090 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.020644 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.027408 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.025258 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.024977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199129
|
||
|
||
|
||
Printed all double excitations greater than 0.018641
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
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 1.0527775961 28.6475356559
|
||
2 1.0862015494 29.5570476900
|
||
3 1.0893124325 29.6416991247
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.830064545291776
|
||
@@ 4 2 -107.796640592028950
|
||
@@ 4 3 -107.793529708947901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4810 %
|
||
|
||
Double Excitation Contribution : 99.5190 %
|
||
|
||
||T1||/||T2|| : 0.0695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.057657 |
|
||
| 8 5 | 1 1 | 7 | | 0.034988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.562075 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.791369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.013871
|
||
|
||
Printed all double excitations greater than 0.199518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9399 %
|
||
|
||
Double Excitation Contribution : 4.0601 %
|
||
|
||
||T1||/||T2|| : 4.8611
|
||
|
||
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 | 5 | | 0.692555 |
|
||
| 3 2 | 1 1 | 3 | | 0.692555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.045819 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.045819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.195898
|
||
|
||
Printed all double excitations greater than 0.040299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1368 %
|
||
|
||
Double Excitation Contribution : 3.8632 %
|
||
|
||
||T1||/||T2|| : 4.9885
|
||
|
||
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 | 5 | | 0.693293 |
|
||
| 3 2 | 1 1 | 3 | | -0.693293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008747 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | -0.009785 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | -0.008747 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | -0.011212 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | 0.009785 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | 0.011212 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | 0.019529 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | -0.019529 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | 0.012358 |
|
||
| 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | 0.008474 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | 36 | -0.008474 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | -0.025146 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | 0.012001 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | -0.036845 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | 0.011172 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | 0.019529 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | 55 | 0.008474 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | -0.012358 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | 0.019529 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | 0.008474 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | 0.013637 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | 0.013637 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | -0.013637 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | 0.013637 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | -0.035983 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | 0.025146 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.036845 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | -0.012001 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | -0.011172 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | 0.035983 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | 0.012412 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.030026 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | 0.009497 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | 0.010439 |
|
||
| 3 1 2 1 | 2 2 1 1 | 4 2 | 180 | 0.012412 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.016803 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.030026 |
|
||
| 2 1 3 1 | 2 2 1 1 | 6 2 | 182 | -0.012412 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | 0.019586 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | -0.023889 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | 0.008673 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | 0.012412 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.016803 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.030026 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | -0.019586 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.023889 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | -0.008673 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | -0.009497 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.030026 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | 0.010439 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | 300 | 0.010439 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | 302 | -0.010439 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | -0.016413 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | 0.014554 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | 0.012991 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | 338 | -0.007986 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.036804 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | -0.012495 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | 0.016413 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | -0.014554 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | 413 | 0.009198 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | 0.011934 |
|
||
| 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | 0.009198 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | -0.012991 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | 506 | 0.007986 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | -0.036804 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | 0.012495 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | -0.011934 |
|
||
| 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | 0.009198 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | 517 | -0.009198 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | -0.013488 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | 0.013488 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | -0.012224 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.033969 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | -0.019914 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.015692 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | 0.017508 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.038254 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | -0.019914 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | -0.018477 |
|
||
| 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | 0.020357 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.015692 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | -0.010284 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | 0.010684 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | 0.016072 |
|
||
| 4 5 5 1 | 1 2 1 2 | 9 8 | 606 | -0.008269 |
|
||
| 4 5 5 1 | 1 6 1 2 | 9 12 | 642 | 0.007939 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.015692 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | 0.018477 |
|
||
| 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | -0.016072 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.015692 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | -0.010684 |
|
||
| 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | -0.020357 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | 0.012224 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | -0.017508 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.033969 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | 0.019914 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | 0.010284 |
|
||
| 6 7 3 3 | 1 1 1 1 | 6 16 | 675 | 0.008269 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.038254 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | 0.019914 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 20 | 708 | -0.007939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9981
|
||
|
||
Printed all single excitations greater than 0.196099
|
||
|
||
Printed all double excitations greater than 0.007862
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
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 1.0238808688 27.8612157051
|
||
2 1.0638259651 28.9481770688
|
||
3 1.0897366750 29.6532433498
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.858961272660679
|
||
@@ 4 2 -107.819016176325192
|
||
@@ 4 3 -107.793105466469157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0299 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6136 % / 99.3565 %
|
||
|
||
||T1||/||T2|| : 0.0173
|
||
|
||
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 | 5 | | 0.012225 |
|
||
| 3 2 | 1 1 | 3 | | -0.012225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.555729 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.793287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.003459
|
||
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1276 % / 0.8618 %
|
||
|
||
||T1||/||T2|| : 10.0037
|
||
|
||
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 | 5 | | 0.703546 |
|
||
| 3 2 | 1 1 | 3 | | 0.703546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.020844 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.020844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199008
|
||
|
||
|
||
Printed all double excitations greater than 0.019894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1425 % / 1.0157 %
|
||
|
||
||T1||/||T2|| : 9.2377
|
||
|
||
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 | 5 | | -0.702979 |
|
||
| 3 2 | 1 1 | 3 | | 0.702979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.024200 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.024200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.198838
|
||
|
||
|
||
Printed all double excitations greater than 0.021525
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
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 0.6368374174 17.3292276435
|
||
2 0.8143871774 22.1606023806
|
||
3 0.8785044828 23.9053230105
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.246004724046230
|
||
@@ 5 2 -108.068454963996032
|
||
@@ 5 3 -108.004337658662749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8836 %
|
||
|
||
Double Excitation Contribution : 3.1164 %
|
||
|
||
||T1||/||T2|| : 5.5757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.689178 |
|
||
| 7 3 | 1 1 | 16 | | -0.689178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.067873 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.035462 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.067873 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.035462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.196859
|
||
|
||
Printed all double excitations greater than 0.035307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5635 %
|
||
|
||
Double Excitation Contribution : 3.4365 %
|
||
|
||
||T1||/||T2|| : 5.3009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 20 | | 0.224299 |
|
||
| 5 1 | 1 2 | 7 | | -0.301644 |
|
||
| 6 2 | 1 1 | 13 | | 0.636380 |
|
||
| 7 3 | 1 1 | 16 | | 0.636380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.064703 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.064703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.196533
|
||
|
||
Printed all double excitations greater than 0.037076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1769 %
|
||
|
||
Double Excitation Contribution : 4.8231 %
|
||
|
||
||T1||/||T2|| : 4.4422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.217268 |
|
||
| 5 1 | 1 2 | 7 | | 0.897823 |
|
||
| 6 2 | 1 1 | 13 | | 0.206952 |
|
||
| 7 3 | 1 1 | 16 | | 0.206952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.061091 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.057120 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.067036 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.076925 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.076925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.195117
|
||
|
||
Printed all double excitations greater than 0.043923
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
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 0.5423477225 14.7580322523
|
||
2 0.5879711106 15.9995077956
|
||
3 0.8120119775 22.0959699042
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.340494418923399
|
||
@@ 5 2 -108.294871030796998
|
||
@@ 5 3 -108.070830163873367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1234 % / 0.3746 %
|
||
|
||
||T1||/||T2|| : 14.1356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.688605 |
|
||
| 7 3 | 1 1 | 16 | | 0.688605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003289 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003641 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003289 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003859 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003859 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003641 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004191 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004318 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004365 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004204 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003376 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004163 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005094 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008059 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.004269 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007561 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.002911 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003042 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011839 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009139 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003433 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002961 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007158 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004928 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004191 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004204 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004269 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007561 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.002911 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003042 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.003987 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009139 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009239 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011839 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004318 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004365 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003376 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004163 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005094 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008059 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.008637 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004370 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002961 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003433 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003068 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005019 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004410 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005019 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007158 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004928 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004410 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004690 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004444 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003661 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004483 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002917 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003260 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007719 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.002911 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007719 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010909 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003000 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010909 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005953 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004386 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003260 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003155 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004069 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.002951 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004324 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002910 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004030 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003207 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003666 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002927 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003149 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003409 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006675 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009927 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003021 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004164 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004718 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009240 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003587 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004744 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009927 |
|
||
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003021 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002927 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003287 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007659 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005262 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004690 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004444 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003661 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004483 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010909 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002917 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003260 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003260 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007719 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.002911 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010909 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003000 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005953 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004386 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003155 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004069 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007719 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004324 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.002951 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002910 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004030 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003666 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009927 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002927 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003021 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.004718 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009240 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003587 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004744 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003149 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004164 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003409 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006675 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009927 |
|
||
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003021 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003207 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002927 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007659 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003287 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005262 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004204 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004204 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.003987 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004370 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009239 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003068 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.008637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.199501
|
||
|
||
|
||
Printed all double excitations greater than 0.002823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0958 % / 0.4294 %
|
||
|
||
||T1||/||T2|| : 13.7623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.693243 |
|
||
| 7 3 | 1 1 | 16 | | 0.693243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003398 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003669 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003398 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003372 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003372 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003669 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004397 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011888 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006307 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004840 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004338 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003691 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003854 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004964 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007942 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.004469 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.008488 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003228 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011961 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.004513 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003363 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.011339 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005371 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006441 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005307 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004397 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004338 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004469 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008488 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003228 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007119 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.004513 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003446 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011888 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011961 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003762 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006307 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004840 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003691 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003854 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004964 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007942 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003702 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.011339 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003322 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005371 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003363 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003762 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004788 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004151 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004788 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006441 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005307 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004151 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004832 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004532 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003746 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004443 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003018 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003263 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007767 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.002948 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011139 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003067 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005997 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005969 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004626 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.002993 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003465 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004195 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003023 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004483 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.002967 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003950 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003002 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003566 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.002929 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003312 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005347 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003495 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006833 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003528 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009698 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.002919 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004433 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003832 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004974 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010078 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003862 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004995 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003161 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003139 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003998 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005171 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004832 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004532 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003746 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004443 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005997 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003018 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003263 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007767 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.002948 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011139 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003067 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005969 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004626 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.002993 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003465 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004195 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004483 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003023 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004433 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002967 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003950 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.002929 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003566 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005347 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009698 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003161 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.002919 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003998 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.004974 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010078 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003862 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004995 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003312 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003832 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003495 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006833 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003002 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003528 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003139 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005171 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004547 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006620 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003210 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004807 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003083 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003500 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006575 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003292 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004547 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006620 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003210 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004807 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007119 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003083 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003322 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003446 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003500 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006575 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003702 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.199474
|
||
|
||
|
||
Printed all double excitations greater than 0.002899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1870 % / 0.9039 %
|
||
|
||
||T1||/||T2|| : 9.5223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.301026 |
|
||
| 5 1 | 1 2 | 7 | | 0.921102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.030931 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.030931 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.023579 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.023579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.198906
|
||
|
||
|
||
Printed all double excitations greater than 0.020888
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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 0.5181544494 14.0996998037
|
||
2 1.0077717200 27.4228634677
|
||
3 1.0289119512 27.9981184212
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.364687691985694
|
||
@@ 6 2 -107.875070421463306
|
||
@@ 6 3 -107.853930190261650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0672 %
|
||
|
||
Double Excitation Contribution : 4.9328 %
|
||
|
||
||T1||/||T2|| : 4.3900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.964652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.131361 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.083933 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.046593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.195005
|
||
|
||
Printed all double excitations greater than 0.044420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5312 %
|
||
|
||
Double Excitation Contribution : 5.4688 %
|
||
|
||
||T1||/||T2|| : 4.1576
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.965301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.089525 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.084472 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.070789 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.054306 |
|
||
| 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.048956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.194454
|
||
|
||
Printed all double excitations greater than 0.046771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0563 %
|
||
|
||
Double Excitation Contribution : 4.9437 %
|
||
|
||
||T1||/||T2|| : 4.3849
|
||
|
||
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 | 7 | | 0.968125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.051954 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.063318 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.052752 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.045486 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.051168 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.082342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.194994
|
||
|
||
Printed all double excitations greater than 0.044469
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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 0.4569041052 12.4329931546
|
||
2 0.9859635011 26.8294316453
|
||
3 1.0161336292 27.6504025940
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.425938036189748
|
||
@@ 6 2 -107.896878640327017
|
||
@@ 6 3 -107.866708512178164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9772 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2008 % / 0.8219 %
|
||
|
||
||T1||/||T2|| : 9.8374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.981443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025964 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.046109 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021141 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.025419 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.020914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198975
|
||
|
||
|
||
Printed all double excitations greater than 0.020226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6764 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1830 % / 1.1405 %
|
||
|
||
||T1||/||T2|| : 8.6345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.914262 |
|
||
| 5 2 | 1 1 | 7 | | -0.339229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.039759 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.040645 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.028843 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.024780 |
|
||
| 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.025443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198672
|
||
|
||
|
||
Printed all double excitations greater than 0.023009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4393 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2189 % / 1.3417 %
|
||
|
||
||T1||/||T2|| : 7.9419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.339327 |
|
||
| 5 2 | 1 1 | 7 | | 0.927395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.029562 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.031509 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.028286 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.031289 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.026625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198433
|
||
|
||
|
||
Printed all double excitations greater than 0.024985
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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 0.5181544494 14.0996998037
|
||
2 1.0077717200 27.4228634677
|
||
3 1.0289119512 27.9981184212
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.364687691985694
|
||
@@ 7 2 -107.875070421463306
|
||
@@ 7 3 -107.853930190261650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0672 %
|
||
|
||
Double Excitation Contribution : 4.9328 %
|
||
|
||
||T1||/||T2|| : 4.3900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.964652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.083933 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.131361 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.046593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.195005
|
||
|
||
Printed all double excitations greater than 0.044420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5312 %
|
||
|
||
Double Excitation Contribution : 5.4688 %
|
||
|
||
||T1||/||T2|| : 4.1576
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.965301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.084472 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.089525 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.070789 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.054306 |
|
||
| 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.048956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.194454
|
||
|
||
Printed all double excitations greater than 0.046771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0563 %
|
||
|
||
Double Excitation Contribution : 4.9437 %
|
||
|
||
||T1||/||T2|| : 4.3849
|
||
|
||
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 | 8 | | 0.968125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.051954 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.063318 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.051168 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.045486 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.052752 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.082342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.194994
|
||
|
||
Printed all double excitations greater than 0.044469
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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 0.4569041052 12.4329931546
|
||
2 0.9859635011 26.8294316453
|
||
3 1.0161336292 27.6504025940
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.425938036189748
|
||
@@ 7 2 -107.896878640327017
|
||
@@ 7 3 -107.866708512178164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9772 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2008 % / 0.8219 %
|
||
|
||
||T1||/||T2|| : 9.8374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.981443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.025419 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.046109 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025964 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021141 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.020914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198975
|
||
|
||
|
||
Printed all double excitations greater than 0.020226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6764 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1830 % / 1.1405 %
|
||
|
||
||T1||/||T2|| : 8.6345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.914262 |
|
||
| 5 3 | 1 1 | 8 | | -0.339229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.040645 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.039759 |
|
||
| 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.025443 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.028843 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.024780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198672
|
||
|
||
|
||
Printed all double excitations greater than 0.023009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4393 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2189 % / 1.3417 %
|
||
|
||
||T1||/||T2|| : 7.9419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.339327 |
|
||
| 5 3 | 1 1 | 8 | | 0.927395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.029562 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.031509 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.031289 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.028286 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.026625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198433
|
||
|
||
|
||
Printed all double excitations greater than 0.024985
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
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 0.6275924668 17.0776597416
|
||
2 0.6368373756 17.3292265073
|
||
3 1.2387557586 33.7082588889
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.255249674612585
|
||
@@ 8 2 -108.246004765799938
|
||
@@ 8 3 -107.644086382847689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0488 %
|
||
|
||
Double Excitation Contribution : 1.9512 %
|
||
|
||
||T1||/||T2|| : 7.0888
|
||
|
||
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 | 6 | | -0.691547 |
|
||
| 7 2 | 1 1 | 3 | | 0.691548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006445 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006445 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.006544 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.007045 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.006544 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.007045 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012804 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.009652 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.008700 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012121 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018653 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013226 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.011995 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.008438 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.009440 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.010016 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.010016 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.011995 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.008438 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012804 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.009652 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018653 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.008700 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012121 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013226 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.009440 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007913 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.009218 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007913 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.009218 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009592 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009227 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.007568 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.008560 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.021674 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | 0.005927 |
|
||
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | 0.005927 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.015436 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.021674 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.011615 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.009423 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.008291 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.015436 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.007766 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005777 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | -0.006041 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006107 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006069 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | 0.010635 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005878 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008835 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008835 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006069 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | 0.010635 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.019975 |
|
||
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | 0.005930 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.019975 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | -0.005930 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.005878 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.011010 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009592 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009227 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.007568 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.008560 |
|
||
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | 0.005927 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.015436 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.015436 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.021674 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.021674 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.011615 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.009423 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | -0.005927 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.008291 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005777 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.007766 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | 0.006041 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006107 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006069 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | 0.010635 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.005878 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | -0.010635 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008835 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008835 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006069 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.019975 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | 0.005930 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005878 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.019975 |
|
||
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | 0.005930 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.011010 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.017716 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.013370 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.018125 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.009652 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.006540 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | -0.009625 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013226 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007662 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015612 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.012903 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.010143 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012804 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.019149 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016609 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.012322 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015571 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010076 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012804 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.017716 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.009652 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.006540 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013226 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.012322 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010076 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.019148 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016609 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.013370 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | 0.009625 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007662 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015612 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.010143 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.018125 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015571 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.012903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.198039
|
||
|
||
Printed all double excitations greater than 0.005587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8836 %
|
||
|
||
Double Excitation Contribution : 3.1164 %
|
||
|
||
||T1||/||T2|| : 5.5756
|
||
|
||
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 | 6 | | 0.689173 |
|
||
| 7 2 | 1 1 | 3 | | 0.689183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.067874 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.035462 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.067874 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.035462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.196859
|
||
|
||
Printed all double excitations greater than 0.035307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0569 %
|
||
|
||
Double Excitation Contribution : 99.9431 %
|
||
|
||
||T1||/||T2|| : 0.0239
|
||
|
||
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 | 6 | | -0.005277 |
|
||
| 6 3 | 2 1 | 7 | | -0.015960 |
|
||
| 7 2 | 1 1 | 3 | | 0.005285 |
|
||
| 7 2 | 2 1 | 4 | | 0.016044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.675395 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.675415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.004770
|
||
|
||
Printed all double excitations greater than 0.199943
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
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 0.5879690807 15.9994525590
|
||
2 0.6199690385 16.8702157053
|
||
3 1.0606050438 28.8605313421
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.294873060704290
|
||
@@ 8 2 -108.262873102906013
|
||
@@ 8 3 -107.822237097613780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0958 % / 0.4294 %
|
||
|
||
||T1||/||T2|| : 13.7622
|
||
|
||
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 | 6 | | 0.693241 |
|
||
| 7 2 | 1 1 | 3 | | 0.693242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003375 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003376 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003398 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003669 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003398 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003669 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004339 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005570 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004628 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007286 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003893 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.005640 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004840 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003323 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004840 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003894 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004339 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007119 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004629 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003447 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007285 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005571 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003701 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.005640 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004153 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004788 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004153 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004788 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004831 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004533 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003745 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004444 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011139 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003018 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003263 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.002948 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005998 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003067 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005970 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004625 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.002994 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003466 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004194 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007770 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004479 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003020 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.002967 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003950 |
|
||
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003002 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003567 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003162 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004000 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004434 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.002929 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003314 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005347 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003495 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006833 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003502 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003831 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.004981 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010076 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003859 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004995 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009699 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.002920 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003139 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005170 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003530 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004832 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004533 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003745 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004444 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003018 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.002948 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007771 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005998 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003067 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011139 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005971 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004625 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003262 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.002993 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003466 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004194 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003020 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004480 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.002968 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003950 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.002929 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003567 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005348 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003530 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004434 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.004979 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010076 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003859 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004995 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003314 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003831 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003495 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006833 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009699 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.002919 |
|
||
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003002 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003162 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004000 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003502 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003139 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005171 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004474 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.008483 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.006299 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008992 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004397 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003210 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004810 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.003229 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004840 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006574 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003690 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003855 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004962 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007943 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006443 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005307 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004548 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006619 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.010414 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006098 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.006060 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005219 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004819 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004397 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004548 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006619 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004472 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.008482 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003210 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004810 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.003229 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006574 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007119 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.006060 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003447 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004819 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.010414 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006098 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.006300 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004840 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003690 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003856 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004961 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007943 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005307 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003701 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008992 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003323 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005219 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.199474
|
||
|
||
|
||
Printed all double excitations greater than 0.002899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1212 % / 0.7974 %
|
||
|
||
||T1||/||T2|| : 10.3856
|
||
|
||
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 | 6 | | 0.694835 |
|
||
| 7 2 | 1 1 | 3 | | -0.694836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.034728 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.034728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199079
|
||
|
||
|
||
Printed all double excitations greater than 0.019169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4499 % / 97.7960 %
|
||
|
||
||T1||/||T2|| : 0.1336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.094785 |
|
||
| 8 1 | 1 2 | 2 | | -0.092113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.681499 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.681498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.026489
|
||
|
||
|
||
Printed all double excitations greater than 0.198238
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.8828421414215200
|
||
Iter. 1: Coupled cluster CC3 energy : -108.8891704374537142
|
||
Iter. 2: Coupled cluster CC3 energy : -108.8892259604860016
|
||
Iter. 3: Coupled cluster CC3 energy : -108.8893623161173139
|
||
Iter. 4: Coupled cluster CC3 energy : -108.8893632891466297
|
||
Iter. 5: Coupled cluster CC3 energy : -108.8893637294267336
|
||
Iter. 6: Coupled cluster CC3 energy : -108.8893638770179990
|
||
Iter. 7: Coupled cluster CC3 energy : -108.8893639258561450
|
||
Iter. 8: Coupled cluster CC3 energy : -108.8893639438703502
|
||
Iter. 9: Coupled cluster CC3 energy : -108.8893639444929988
|
||
|
||
CC3 energy converged to within 0.10D-07 is -108.889363944493
|
||
Final 2-norm of the CC vector function: 5.72544445D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6210731266
|
||
|
||
Total RSTAR energy: -108.8828421414
|
||
|
||
Total CC3 energy: -108.8893639445
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
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= 1.078636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9262045868 25.2033088693
|
||
2 0.9789097208 26.6374885206
|
||
3 1.0110859982 27.5130495657
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.963159357660786
|
||
@@ 1 2 -107.910454223654796
|
||
@@ 1 3 -107.878277946315052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5439 %
|
||
|
||
Double Excitation Contribution : 7.4561 %
|
||
|
||
||T1||/||T2|| : 3.5230
|
||
|
||
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 | 6 | | 0.363254 |
|
||
| 5 5 | 1 1 | 15 | | 0.848369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.055386 |
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.062427 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.062427 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.084194 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.084194 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.056755 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.056755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9398
|
||
|
||
Printed all single excitations greater than 0.192399
|
||
|
||
Printed all double excitations greater than 0.054612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9026 %
|
||
|
||
Double Excitation Contribution : 12.0974 %
|
||
|
||
||T1||/||T2|| : 2.6956
|
||
|
||
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 | 6 | | 0.861453 |
|
||
| 5 5 | 1 1 | 15 | | -0.330476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.092515 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.092515 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.076003 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.076003 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.101789 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.101789 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.121854 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.121855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.187513
|
||
|
||
Printed all double excitations greater than 0.069563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.6914 %
|
||
|
||
Double Excitation Contribution : 78.3086 %
|
||
|
||
||T1||/||T2|| : 0.5263
|
||
|
||
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 | 6 | | 0.285735 |
|
||
| 1 1 | 2 2 | 7 | | 0.123741 |
|
||
| 5 5 | 1 1 | 15 | | -0.340227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.308448 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.308453 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.504864 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.504871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.093148
|
||
|
||
Printed all double excitations greater than 0.176984
|
||
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= 1.011086
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.926250 25.204553
|
||
2 0.979034 26.640859
|
||
3 1.012367 27.547909
|
||
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= 1.012367
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.926250 25.204550
|
||
2 0.979033 26.640837
|
||
3 1.012345 27.547308
|
||
|
||
Converged root to diff. 0.000022 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.877018954602406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6155 %
|
||
|
||
Double Excitation Contribution : 7.3845 %
|
||
|
||
||T1||/||T2|| : 3.5415
|
||
|
||
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 | 6 | | 0.363738 |
|
||
| 5 5 | 1 1 | 15 | | 0.848556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.055323 |
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.061632 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.061632 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.083848 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.083848 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.055669 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.055669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9398
|
||
|
||
Printed all single excitations greater than 0.192474
|
||
|
||
Printed all double excitations greater than 0.054349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3183 %
|
||
|
||
Double Excitation Contribution : 11.6817 %
|
||
|
||
||T1||/||T2|| : 2.7496
|
||
|
||
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 | 6 | | 0.862548 |
|
||
| 5 5 | 1 1 | 15 | | -0.334297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.089338 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.089339 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.075974 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.075974 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.101709 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.101709 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.116540 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.116541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.187956
|
||
|
||
Printed all double excitations greater than 0.068357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.7863 %
|
||
|
||
Double Excitation Contribution : 79.2137 %
|
||
|
||
||T1||/||T2|| : 0.5123
|
||
|
||
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 | 6 | | 0.275291 |
|
||
| 1 1 | 2 2 | 7 | | 0.126935 |
|
||
| 5 5 | 1 1 | 15 | | -0.333808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.311407 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.311416 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.507289 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.507302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.091184
|
||
|
||
Printed all double excitations greater than 0.178004
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.979033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.926271 25.205118
|
||
2 0.979087 26.642320
|
||
|
||
Converged root to diff. -0.000054 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.910276686673200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6493 %
|
||
|
||
Double Excitation Contribution : 7.3507 %
|
||
|
||
||T1||/||T2|| : 3.5502
|
||
|
||
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 | 6 | | 0.363957 |
|
||
| 5 5 | 1 1 | 15 | | 0.848660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.055298 |
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.061255 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.061255 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.083695 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.083695 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.055149 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.055150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9399
|
||
|
||
Printed all single excitations greater than 0.192509
|
||
|
||
Printed all double excitations greater than 0.054224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5056 %
|
||
|
||
Double Excitation Contribution : 11.4944 %
|
||
|
||
||T1||/||T2|| : 2.7749
|
||
|
||
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 | 6 | | 0.863007 |
|
||
| 5 5 | 1 1 | 15 | | -0.336046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.087884 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.087885 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.075965 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.075965 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.101664 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.101664 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.114073 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.114074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.188155
|
||
|
||
Printed all double excitations greater than 0.067807
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.926271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.926304 25.206023
|
||
|
||
Converged root to diff. -0.000033 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.963059618674734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6992 %
|
||
|
||
Double Excitation Contribution : 7.3008 %
|
||
|
||
||T1||/||T2|| : 3.5633
|
||
|
||
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 | 6 | | 0.364078 |
|
||
| 5 5 | 1 1 | 15 | | 0.848914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.055254 |
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.060679 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.060679 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.083476 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.083476 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.054418 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.054419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9399
|
||
|
||
Printed all single excitations greater than 0.192561
|
||
|
||
Printed all double excitations greater than 0.054040
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
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= 1.014583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8401674291 22.8621187136
|
||
2 0.9580225185 26.0691188320
|
||
3 1.0131805730 27.5700458472
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.049196515404290
|
||
@@ 1 2 -107.931341426018946
|
||
@@ 1 3 -107.876183371447397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0742 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1439 % / 0.7819 %
|
||
|
||
||T1||/||T2|| : 10.3448
|
||
|
||
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 | 6 | | 0.502199 |
|
||
| 1 1 | 2 2 | 7 | | -0.262347 |
|
||
| 5 5 | 1 1 | 15 | | 0.808851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026637 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026637 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.026543 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.026543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.199072
|
||
|
||
|
||
Printed all double excitations greater than 0.019244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3824 % / 1.3597 %
|
||
|
||
||T1||/||T2|| : 7.5100
|
||
|
||
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 | 6 | | 0.807140 |
|
||
| 1 1 | 2 2 | 7 | | 0.393595 |
|
||
| 5 5 | 1 1 | 15 | | -0.338245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027483 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027483 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.030511 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.030511 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.045659 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.045659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.198250
|
||
|
||
|
||
Printed all double excitations greater than 0.026398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5516 % / 1.4860 %
|
||
|
||
||T1||/||T2|| : 6.9338
|
||
|
||
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 | 6 | | -0.271472 |
|
||
| 1 1 | 2 2 | 7 | | 0.578646 |
|
||
| 2 2 | 1 1 | 11 | | 0.445781 |
|
||
| 3 3 | 1 1 | 13 | | 0.445778 |
|
||
| 5 5 | 1 1 | 15 | | 0.408375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.029956 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.039831 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.029956 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.039831 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.037052 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.037052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.197952
|
||
|
||
|
||
Printed all double excitations greater than 0.028549
|
||
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= 1.013181
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.840167 22.862107
|
||
2 0.958020 26.069042
|
||
3 1.013177 27.569955
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.876186707347799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0742 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1439 % / 0.7819 %
|
||
|
||
||T1||/||T2|| : 10.3447
|
||
|
||
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 | 6 | | 0.502195 |
|
||
| 1 1 | 2 2 | 7 | | -0.262345 |
|
||
| 5 5 | 1 1 | 15 | | 0.808855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026638 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026638 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.026544 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.026544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.199072
|
||
|
||
|
||
Printed all double excitations greater than 0.019244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3824 % / 1.3598 %
|
||
|
||
||T1||/||T2|| : 7.5099
|
||
|
||
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 | 6 | | 0.807152 |
|
||
| 1 1 | 2 2 | 7 | | 0.393574 |
|
||
| 5 5 | 1 1 | 15 | | -0.338255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027483 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027483 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.030513 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.030513 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.045659 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.045659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.198250
|
||
|
||
|
||
Printed all double excitations greater than 0.026398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9625 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5516 % / 1.4859 %
|
||
|
||
||T1||/||T2|| : 6.9339
|
||
|
||
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 | 6 | | -0.271446 |
|
||
| 1 1 | 2 2 | 7 | | 0.578664 |
|
||
| 2 2 | 1 1 | 11 | | 0.445788 |
|
||
| 3 3 | 1 1 | 13 | | 0.445785 |
|
||
| 5 5 | 1 1 | 15 | | 0.408353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.029956 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.039830 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.029956 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.039830 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.037052 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.037052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.197952
|
||
|
||
|
||
Printed all double excitations greater than 0.028548
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.958020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.840183 22.862537
|
||
2 0.958011 26.068802
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.931353062963453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1436 % / 0.7805 %
|
||
|
||
||T1||/||T2|| : 10.3543
|
||
|
||
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 | 6 | | 0.502166 |
|
||
| 1 1 | 2 2 | 7 | | -0.262290 |
|
||
| 5 5 | 1 1 | 15 | | 0.808903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026589 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026589 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.026513 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.026513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3810 % / 1.3554 %
|
||
|
||
||T1||/||T2|| : 7.5228
|
||
|
||
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 | 6 | | 0.807228 |
|
||
| 1 1 | 2 2 | 7 | | 0.393480 |
|
||
| 5 5 | 1 1 | 15 | | -0.338311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027421 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027421 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.030415 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.030415 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.045560 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.045560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.198256
|
||
|
||
|
||
Printed all double excitations greater than 0.026354
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.840183
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.840222 22.863611
|
||
|
||
Converged root to diff. -0.000039 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.049141679387446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0804 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1430 % / 0.7765 %
|
||
|
||
||T1||/||T2|| : 10.3802
|
||
|
||
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 | 6 | | 0.502107 |
|
||
| 1 1 | 2 2 | 7 | | -0.262229 |
|
||
| 5 5 | 1 1 | 15 | | 0.808993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026468 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026468 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.026401 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.026401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.199078
|
||
|
||
|
||
Printed all double excitations greater than 0.019179
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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= 1.107793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6057891420 16.4843610923
|
||
2 0.9611951330 26.1554500647
|
||
3 1.1026270423 30.0040080892
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.283574802524555
|
||
@@ 2 2 -107.928168811498793
|
||
@@ 2 3 -107.786736902160158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3422 %
|
||
|
||
Double Excitation Contribution : 8.6578 %
|
||
|
||
||T1||/||T2|| : 3.2481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.945998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.189072 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.120130 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.072189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.191146
|
||
|
||
Printed all double excitations greater than 0.058848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7222 %
|
||
|
||
Double Excitation Contribution : 6.2778 %
|
||
|
||
||T1||/||T2|| : 3.8638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.963177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.068239 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.054154 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.061698 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.058052 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.087316 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.093396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.193621
|
||
|
||
Printed all double excitations greater than 0.050111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0396 %
|
||
|
||
Double Excitation Contribution : 5.9604 %
|
||
|
||
||T1||/||T2|| : 3.9721
|
||
|
||
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 | 5 | | 0.963858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.056557 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.057862 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.066590 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.058380 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.091814 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.060567 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.085193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.193948
|
||
|
||
Printed all double excitations greater than 0.048828
|
||
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= 1.102627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605791 16.484415
|
||
2 0.961194 26.155419
|
||
3 1.102637 30.004290
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.786726547994704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3422 %
|
||
|
||
Double Excitation Contribution : 8.6578 %
|
||
|
||
||T1||/||T2|| : 3.2481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.945998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.189071 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.120129 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.072189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.191146
|
||
|
||
Printed all double excitations greater than 0.058848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7222 %
|
||
|
||
Double Excitation Contribution : 6.2778 %
|
||
|
||
||T1||/||T2|| : 3.8638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.963177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.068239 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.054154 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.061698 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.058052 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.087315 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.093396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.193620
|
||
|
||
Printed all double excitations greater than 0.050111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0396 %
|
||
|
||
Double Excitation Contribution : 5.9604 %
|
||
|
||
||T1||/||T2|| : 3.9721
|
||
|
||
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 | 5 | | 0.963857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.056557 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.057861 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.066590 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.058380 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.091815 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.060567 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.085194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.193948
|
||
|
||
Printed all double excitations greater than 0.048828
|
||
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= 0.961194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605883 16.486919
|
||
2 0.961229 26.156373
|
||
|
||
Converged root to diff. -0.000035 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.928134884151291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4317 %
|
||
|
||
Double Excitation Contribution : 8.5683 %
|
||
|
||
||T1||/||T2|| : 3.2666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.946487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.187797 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.119210 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.071689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.191240
|
||
|
||
Printed all double excitations greater than 0.058543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7907 %
|
||
|
||
Double Excitation Contribution : 6.2093 %
|
||
|
||
||T1||/||T2|| : 3.8865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.963539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.068019 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.053836 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.061017 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.057623 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.086796 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.092830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.193691
|
||
|
||
Printed all double excitations greater than 0.049837
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.605883
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.606105 16.492954
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.606105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.606105 16.492952
|
||
|
||
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 -108.283259098791447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6140 %
|
||
|
||
Double Excitation Contribution : 8.3860 %
|
||
|
||
||T1||/||T2|| : 3.3052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.947482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.185182 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.117357 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.070628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.191430
|
||
|
||
Printed all double excitations greater than 0.057917
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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= 1.077982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5053274010 13.7506580603
|
||
2 0.9346804123 25.4339478118
|
||
3 1.0642744415 28.9603807317
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.384036543496734
|
||
@@ 2 2 -107.954683532223342
|
||
@@ 2 3 -107.825089503021061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2235 % / 1.1781 %
|
||
|
||
||T1||/||T2|| : 8.3875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.979801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.032860 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.031987 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.060182 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026748 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.027662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198594
|
||
|
||
|
||
Printed all double excitations greater than 0.023677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2825 % / 1.3562 %
|
||
|
||
||T1||/||T2|| : 7.7476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.978620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.027082 |
|
||
| 8 1 5 3 | 1 4 1 1 | 7 9 | (-) 323 | -0.025691 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.044650 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.044816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5729 %
|
||
|
||
Double Excitation Contribution (+/-): 20.2866 % / 73.1405 %
|
||
|
||
||T1||/||T2|| : 0.2652
|
||
|
||
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 | 5 | | -0.193720 |
|
||
| 1 2 | 2 1 | 6 | | 0.052472 |
|
||
| 2 1 | 1 2 | 3 | | 0.115017 |
|
||
| 6 5 | 2 1 | 12 | | 0.072704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.553489 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.430992 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.591432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
|
||
Printed all single excitations greater than 0.051275
|
||
|
||
|
||
Printed all double excitations greater than 0.193315
|
||
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= 1.064274
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505315 13.750331
|
||
2 0.934663 25.433466
|
||
3 1.064618 28.969731
|
||
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= 1.064618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505316 13.750339
|
||
2 0.934663 25.433478
|
||
3 1.064610 28.969506
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.824754158483060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2234 % / 1.1780 %
|
||
|
||
||T1||/||T2|| : 8.3877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.979802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.032863 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.031985 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.060180 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026747 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.027657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198594
|
||
|
||
|
||
Printed all double excitations greater than 0.023677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2823 % / 1.3558 %
|
||
|
||
||T1||/||T2|| : 7.7488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.978626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.027083 |
|
||
| 8 1 5 3 | 1 4 1 1 | 7 9 | (-) 323 | -0.025690 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.044651 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.044818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7904 %
|
||
|
||
Double Excitation Contribution (+/-): 20.1975 % / 73.0121 %
|
||
|
||
||T1||/||T2|| : 0.2699
|
||
|
||
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 | 5 | | -0.199544 |
|
||
| 2 1 | 1 2 | 3 | | 0.114866 |
|
||
| 6 5 | 2 1 | 12 | | 0.072785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.552831 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.430028 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.591091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
|
||
Printed all single excitations greater than 0.052117
|
||
|
||
|
||
Printed all double excitations greater than 0.193090
|
||
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= 0.934663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505368 13.751768
|
||
2 0.934695 25.434356
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.954668521691744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6091 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2218 % / 1.1691 %
|
||
|
||
||T1||/||T2|| : 8.4199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.979868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.032683 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.031783 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.059817 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026646 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.027501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198604
|
||
|
||
|
||
Printed all double excitations greater than 0.023588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2798 % / 1.3425 %
|
||
|
||
||T1||/||T2|| : 7.7871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.978728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.026994 |
|
||
| 8 1 5 3 | 1 4 1 1 | 7 9 | (-) 323 | -0.025578 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.044406 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.044569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198371
|
||
|
||
|
||
Printed all double excitations greater than 0.025474
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.505368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505503 13.755425
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.505503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505503 13.755427
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.383861283245167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2179 % / 1.1460 %
|
||
|
||
||T1||/||T2|| : 8.5040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.980039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.032232 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.031290 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.058846 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026430 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.027048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198631
|
||
|
||
|
||
Printed all double excitations greater than 0.023357
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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= 1.107793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6057891420 16.4843610923
|
||
2 0.9611951330 26.1554500647
|
||
3 1.1026270423 30.0040080892
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.283574802524555
|
||
@@ 3 2 -107.928168811498807
|
||
@@ 3 3 -107.786736902160158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3422 %
|
||
|
||
Double Excitation Contribution : 8.6578 %
|
||
|
||
||T1||/||T2|| : 3.2481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.945998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.120130 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.189072 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.072189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.191146
|
||
|
||
Printed all double excitations greater than 0.058848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7222 %
|
||
|
||
Double Excitation Contribution : 6.2778 %
|
||
|
||
||T1||/||T2|| : 3.8638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.963177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.068239 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.054154 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.061698 |
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.058052 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.093396 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.193621
|
||
|
||
Printed all double excitations greater than 0.050111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0396 %
|
||
|
||
Double Excitation Contribution : 5.9604 %
|
||
|
||
||T1||/||T2|| : 3.9721
|
||
|
||
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 | 6 | | 0.963858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.057862 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.066590 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.056557 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.058380 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.091814 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.060567 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.085193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.193948
|
||
|
||
Printed all double excitations greater than 0.048828
|
||
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= 1.102627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605791 16.484415
|
||
2 0.961194 26.155419
|
||
3 1.102637 30.004290
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.786726547994704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3422 %
|
||
|
||
Double Excitation Contribution : 8.6578 %
|
||
|
||
||T1||/||T2|| : 3.2481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.945998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.120129 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.189071 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.072189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.191146
|
||
|
||
Printed all double excitations greater than 0.058848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7222 %
|
||
|
||
Double Excitation Contribution : 6.2778 %
|
||
|
||
||T1||/||T2|| : 3.8638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.963177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.068239 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.054154 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.061698 |
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.058052 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.093396 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.193620
|
||
|
||
Printed all double excitations greater than 0.050111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0396 %
|
||
|
||
Double Excitation Contribution : 5.9604 %
|
||
|
||
||T1||/||T2|| : 3.9721
|
||
|
||
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 | 6 | | 0.963857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.057861 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.066590 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.056557 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.058380 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.091815 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.060567 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.085194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.193948
|
||
|
||
Printed all double excitations greater than 0.048828
|
||
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= 0.961194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605883 16.486919
|
||
2 0.961229 26.156373
|
||
|
||
Converged root to diff. -0.000035 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.928134884151291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4317 %
|
||
|
||
Double Excitation Contribution : 8.5683 %
|
||
|
||
||T1||/||T2|| : 3.2666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.946487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.119210 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.187797 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.071689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.191240
|
||
|
||
Printed all double excitations greater than 0.058543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7907 %
|
||
|
||
Double Excitation Contribution : 6.2093 %
|
||
|
||
||T1||/||T2|| : 3.8865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.963539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.068019 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.053836 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.061017 |
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.057623 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.092830 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.086796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.193691
|
||
|
||
Printed all double excitations greater than 0.049837
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.605883
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.606105 16.492954
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.606105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.606105 16.492952
|
||
|
||
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 -108.283259098791447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6140 %
|
||
|
||
Double Excitation Contribution : 8.3860 %
|
||
|
||
||T1||/||T2|| : 3.3052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.947482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.117357 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.185182 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.070628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.191430
|
||
|
||
Printed all double excitations greater than 0.057917
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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= 1.077982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5053274010 13.7506580603
|
||
2 0.9346804123 25.4339478118
|
||
3 1.0642744415 28.9603807317
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.384036543496734
|
||
@@ 3 2 -107.954683532223356
|
||
@@ 3 3 -107.825089503021061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2235 % / 1.1781 %
|
||
|
||
||T1||/||T2|| : 8.3875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.979801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.060182 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.032860 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026748 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.031987 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.027662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198594
|
||
|
||
|
||
Printed all double excitations greater than 0.023677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2825 % / 1.3562 %
|
||
|
||
||T1||/||T2|| : 7.7476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.978620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.027082 |
|
||
| 4 1 1 2 | 1 2 2 1 | 2 6 | (-) 297 | -0.025691 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.044816 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.044650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5729 %
|
||
|
||
Double Excitation Contribution (+/-): 20.2866 % / 73.1405 %
|
||
|
||
||T1||/||T2|| : 0.2652
|
||
|
||
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 | 6 | | -0.193720 |
|
||
| 1 3 | 2 1 | 7 | | 0.052472 |
|
||
| 3 1 | 1 2 | 3 | | 0.115017 |
|
||
| 7 5 | 2 1 | 12 | | 0.072704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.553489 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.430992 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.591432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
|
||
Printed all single excitations greater than 0.051275
|
||
|
||
|
||
Printed all double excitations greater than 0.193315
|
||
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= 1.064274
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505315 13.750331
|
||
2 0.934663 25.433466
|
||
3 1.064618 28.969731
|
||
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= 1.064618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505316 13.750339
|
||
2 0.934663 25.433478
|
||
3 1.064610 28.969506
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.824754158483060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2234 % / 1.1780 %
|
||
|
||
||T1||/||T2|| : 8.3877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.979802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.060180 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.032863 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026747 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.031985 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.027657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198594
|
||
|
||
|
||
Printed all double excitations greater than 0.023677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2823 % / 1.3558 %
|
||
|
||
||T1||/||T2|| : 7.7488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.978626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.027083 |
|
||
| 4 1 1 2 | 1 2 2 1 | 2 6 | (-) 297 | -0.025690 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.044818 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.044651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7904 %
|
||
|
||
Double Excitation Contribution (+/-): 20.1975 % / 73.0121 %
|
||
|
||
||T1||/||T2|| : 0.2699
|
||
|
||
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 | 6 | | -0.199544 |
|
||
| 3 1 | 1 2 | 3 | | 0.114866 |
|
||
| 7 5 | 2 1 | 12 | | 0.072785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.552831 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.430028 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.591091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
|
||
Printed all single excitations greater than 0.052117
|
||
|
||
|
||
Printed all double excitations greater than 0.193090
|
||
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= 0.934663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505368 13.751768
|
||
2 0.934695 25.434356
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.954668521691744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6091 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2218 % / 1.1691 %
|
||
|
||
||T1||/||T2|| : 8.4199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.979868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.059817 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.032683 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026646 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.031783 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.027501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198604
|
||
|
||
|
||
Printed all double excitations greater than 0.023588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2798 % / 1.3425 %
|
||
|
||
||T1||/||T2|| : 7.7871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.978728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.026994 |
|
||
| 4 1 1 2 | 1 2 2 1 | 2 6 | (-) 297 | -0.025578 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.044569 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.044406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198371
|
||
|
||
|
||
Printed all double excitations greater than 0.025474
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.505368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505503 13.755425
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.505503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505503 13.755427
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.383861283245167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2179 % / 1.1460 %
|
||
|
||
||T1||/||T2|| : 8.5040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.980039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.058846 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.032232 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026430 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.031290 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.027048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198631
|
||
|
||
|
||
Printed all double excitations greater than 0.023357
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
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= 1.089312
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9738393020 26.4995154046
|
||
2 1.0829142536 29.4675958215
|
||
3 1.0859272986 29.5495849465
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.915524642524048
|
||
@@ 4 2 -107.806449690879219
|
||
@@ 4 3 -107.803436645884048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3436 %
|
||
|
||
Double Excitation Contribution : 99.6564 %
|
||
|
||
||T1||/||T2|| : 0.0587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.050203 |
|
||
| 8 5 | 1 1 | 7 | | 0.029883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.529039 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.815237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.011724
|
||
|
||
Printed all double excitations greater than 0.199656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3879 %
|
||
|
||
Double Excitation Contribution : 4.6121 %
|
||
|
||
||T1||/||T2|| : 4.5478
|
||
|
||
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 | 5 | | 0.690560 |
|
||
| 3 2 | 1 1 | 3 | | 0.690560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.048937 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.048937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195334
|
||
|
||
Printed all double excitations greater than 0.042951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4996 %
|
||
|
||
Double Excitation Contribution : 4.5004 %
|
||
|
||
||T1||/||T2|| : 4.6065
|
||
|
||
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 | 5 | | 0.690990 |
|
||
| 3 2 | 1 1 | 3 | | -0.690990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | -0.042832 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.042832 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.043486 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | -0.043486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.195448
|
||
|
||
Printed all double excitations greater than 0.042428
|
||
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= 1.085927
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.973917 26.501632
|
||
2 1.082919 29.467713
|
||
3 1.085932 29.549710
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.803432059002247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3436 %
|
||
|
||
Double Excitation Contribution : 99.6564 %
|
||
|
||
||T1||/||T2|| : 0.0587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.050203 |
|
||
| 8 5 | 1 1 | 7 | | 0.029883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.529039 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.815237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.011724
|
||
|
||
Printed all double excitations greater than 0.199656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3879 %
|
||
|
||
Double Excitation Contribution : 4.6121 %
|
||
|
||
||T1||/||T2|| : 4.5478
|
||
|
||
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 | 5 | | 0.690560 |
|
||
| 3 2 | 1 1 | 3 | | 0.690560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.048937 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.048937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195334
|
||
|
||
Printed all double excitations greater than 0.042951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4996 %
|
||
|
||
Double Excitation Contribution : 4.5004 %
|
||
|
||
||T1||/||T2|| : 4.6065
|
||
|
||
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 | 5 | | 0.690990 |
|
||
| 3 2 | 1 1 | 3 | | -0.690990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | -0.042832 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.042832 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.043486 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | -0.043486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.195448
|
||
|
||
Printed all double excitations greater than 0.042428
|
||
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= 1.082919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.973986 26.503509
|
||
2 1.082922 29.467817
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.806441546075007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3436 %
|
||
|
||
Double Excitation Contribution : 99.6564 %
|
||
|
||
||T1||/||T2|| : 0.0587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.050203 |
|
||
| 8 5 | 1 1 | 7 | | 0.029883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.529039 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.815237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.011724
|
||
|
||
Printed all double excitations greater than 0.199656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3879 %
|
||
|
||
Double Excitation Contribution : 4.6121 %
|
||
|
||
||T1||/||T2|| : 4.5478
|
||
|
||
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 | 5 | | 0.690560 |
|
||
| 3 2 | 1 1 | 3 | | 0.690560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.048937 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.048937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195334
|
||
|
||
Printed all double excitations greater than 0.042951
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.973986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.976405 26.569330
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.976405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.976353 26.567919
|
||
|
||
Converged root to diff. 0.000052 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.913010845381649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3468 %
|
||
|
||
Double Excitation Contribution : 99.6532 %
|
||
|
||
||T1||/||T2|| : 0.0590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.050391 |
|
||
| 8 5 | 1 1 | 7 | | 0.030075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.530957 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.813874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.011778
|
||
|
||
Printed all double excitations greater than 0.199653
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
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= 1.089737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9427506658 25.6535505808
|
||
2 1.0607113487 28.8634240455
|
||
3 1.0863474375 29.5610175079
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.946613278709222
|
||
@@ 4 2 -107.828652595786707
|
||
@@ 4 3 -107.803016506970266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6096 % / 99.3823 %
|
||
|
||
||T1||/||T2|| : 0.0090
|
||
|
||
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 | 5 | | 0.006353 |
|
||
| 3 2 | 1 1 | 3 | | -0.006353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.522427 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.815947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.001797
|
||
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1487 % / 1.0197 %
|
||
|
||
||T1||/||T2|| : 9.1969
|
||
|
||
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 | 5 | | 0.702911 |
|
||
| 3 2 | 1 1 | 3 | | 0.702911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.022886 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.022886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.198828
|
||
|
||
|
||
Printed all double excitations greater than 0.021619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6201 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1679 % / 1.2120 %
|
||
|
||
||T1||/||T2|| : 8.4540
|
||
|
||
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 | 5 | | -0.702191 |
|
||
| 3 2 | 1 1 | 3 | | 0.702191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.026503 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.026503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198615
|
||
|
||
|
||
Printed all double excitations greater than 0.023494
|
||
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= 1.086347
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.942831 25.655745
|
||
2 1.060714 28.863488
|
||
3 1.086350 29.561080
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.803014198254417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6096 % / 99.3823 %
|
||
|
||
||T1||/||T2|| : 0.0090
|
||
|
||
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 | 5 | | 0.006354 |
|
||
| 3 2 | 1 1 | 3 | | -0.006354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.522427 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.815947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.001797
|
||
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1487 % / 1.0197 %
|
||
|
||
||T1||/||T2|| : 9.1969
|
||
|
||
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 | 5 | | 0.702911 |
|
||
| 3 2 | 1 1 | 3 | | 0.702911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.022886 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.022886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.198828
|
||
|
||
|
||
Printed all double excitations greater than 0.021619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6201 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1679 % / 1.2120 %
|
||
|
||
||T1||/||T2|| : 8.4540
|
||
|
||
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 | 5 | | -0.702191 |
|
||
| 3 2 | 1 1 | 3 | | 0.702191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.026503 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.026503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198615
|
||
|
||
|
||
Printed all double excitations greater than 0.023494
|
||
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= 1.060714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.943436 25.672198
|
||
2 1.060749 28.864444
|
||
|
||
Converged root to diff. -0.000035 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.828615098676394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6100 % / 99.3819 %
|
||
|
||
||T1||/||T2|| : 0.0090
|
||
|
||
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 | 5 | | 0.006360 |
|
||
| 3 2 | 1 1 | 3 | | -0.006360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.522921 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.815604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.001799
|
||
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1485 % / 1.0188 %
|
||
|
||
||T1||/||T2|| : 9.2015
|
||
|
||
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 | 5 | | 0.702915 |
|
||
| 3 2 | 1 1 | 3 | | 0.702915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.022877 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.022877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.198829
|
||
|
||
|
||
Printed all double excitations greater than 0.021608
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.943436
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.946081 25.744178
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.946081
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.946024 25.742611
|
||
|
||
Converged root to diff. 0.000058 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.943340376394190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6107 % / 99.3812 %
|
||
|
||
||T1||/||T2|| : 0.0090
|
||
|
||
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 | 5 | | 0.006355 |
|
||
| 3 2 | 1 1 | 3 | | -0.006355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.524846 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.814282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.001798
|
||
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
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= 0.878504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6329585764 17.2236790114
|
||
2 0.8059873416 21.9320312214
|
||
3 0.8762487455 23.8439412768
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.256405368094889
|
||
@@ 5 2 -108.083376602863908
|
||
@@ 5 3 -108.013115199011139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3887 %
|
||
|
||
Double Excitation Contribution : 3.6113 %
|
||
|
||
||T1||/||T2|| : 5.1663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.687547 |
|
||
| 7 3 | 1 1 | 16 | | -0.687547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079704 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.196355
|
||
|
||
Printed all double excitations greater than 0.038007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9695 %
|
||
|
||
Double Excitation Contribution : 4.0305 %
|
||
|
||
||T1||/||T2|| : 4.8797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 20 | | 0.215346 |
|
||
| 5 1 | 1 2 | 7 | | -0.262953 |
|
||
| 6 2 | 1 1 | 13 | | 0.644171 |
|
||
| 7 3 | 1 1 | 16 | | 0.644171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.077388 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.077388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195928
|
||
|
||
Printed all double excitations greater than 0.040152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2396 %
|
||
|
||
Double Excitation Contribution : 5.7604 %
|
||
|
||
||T1||/||T2|| : 4.0447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.212255 |
|
||
| 5 1 | 1 2 | 7 | | 0.908747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.066435 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.062617 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.073496 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.087773 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.087773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.194154
|
||
|
||
Printed all double excitations greater than 0.048002
|
||
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= 0.876249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.632963 17.223807
|
||
2 0.805993 21.932189
|
||
3 0.876249 23.843942
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.013115187745171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3887 %
|
||
|
||
Double Excitation Contribution : 3.6113 %
|
||
|
||
||T1||/||T2|| : 5.1663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.687547 |
|
||
| 7 3 | 1 1 | 16 | | -0.687547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079704 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.196355
|
||
|
||
Printed all double excitations greater than 0.038007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9695 %
|
||
|
||
Double Excitation Contribution : 4.0305 %
|
||
|
||
||T1||/||T2|| : 4.8796
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 20 | | 0.215345 |
|
||
| 5 1 | 1 2 | 7 | | -0.262981 |
|
||
| 6 2 | 1 1 | 13 | | 0.644166 |
|
||
| 7 3 | 1 1 | 16 | | 0.644166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.077388 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.077388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195928
|
||
|
||
Printed all double excitations greater than 0.040152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2396 %
|
||
|
||
Double Excitation Contribution : 5.7604 %
|
||
|
||
||T1||/||T2|| : 4.0447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.212255 |
|
||
| 5 1 | 1 2 | 7 | | 0.908739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.066435 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.062616 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.073496 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.087774 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.087774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.194154
|
||
|
||
Printed all double excitations greater than 0.048002
|
||
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= 0.805993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633115 17.227923
|
||
2 0.806191 21.937580
|
||
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= 0.806191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633114 17.227912
|
||
2 0.806191 21.937567
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.083173175481605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4020 %
|
||
|
||
Double Excitation Contribution : 3.5980 %
|
||
|
||
||T1||/||T2|| : 5.1762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.687592 |
|
||
| 7 3 | 1 1 | 16 | | -0.687592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079383 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.196369
|
||
|
||
Printed all double excitations greater than 0.037937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9866 %
|
||
|
||
Double Excitation Contribution : 4.0134 %
|
||
|
||
||T1||/||T2|| : 4.8904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 20 | | 0.215552 |
|
||
| 5 1 | 1 2 | 7 | | -0.263354 |
|
||
| 6 2 | 1 1 | 13 | | 0.644115 |
|
||
| 7 3 | 1 1 | 16 | | 0.644115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076993 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195945
|
||
|
||
Printed all double excitations greater than 0.040067
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.633114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633459 17.237296
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.633459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633458 17.237279
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.255905580294510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4319 %
|
||
|
||
Double Excitation Contribution : 3.5681 %
|
||
|
||
||T1||/||T2|| : 5.1987
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.687695 |
|
||
| 7 3 | 1 1 | 16 | | -0.687695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078650 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.196400
|
||
|
||
Printed all double excitations greater than 0.037779
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
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= 0.812012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5418011292 14.7431586925
|
||
2 0.5866017599 15.9622458663
|
||
3 0.8109227943 22.0663317214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.347562815276021
|
||
@@ 5 2 -108.302762184613286
|
||
@@ 5 3 -108.078441150152045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1313 % / 0.4059 %
|
||
|
||
||T1||/||T2|| : 13.6074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.688919 |
|
||
| 7 3 | 1 1 | 16 | | 0.688919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003305 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003649 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003305 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003851 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003851 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003649 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004508 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004819 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004491 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004309 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003495 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004266 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005229 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008310 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005084 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.008572 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003021 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012898 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010137 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003405 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002972 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007373 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004966 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004508 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004309 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005084 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008572 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003021 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.005029 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010137 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009124 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012898 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004819 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004491 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003495 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004266 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005229 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008310 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.008880 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004401 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002972 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003405 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003034 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004984 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004411 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004984 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007373 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004966 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004411 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004849 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004553 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003964 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004527 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003107 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003312 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007915 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.002934 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007915 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011205 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003043 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011205 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006414 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004592 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003312 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003204 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004087 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003051 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004641 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002989 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003999 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003245 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003677 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003340 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003559 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006931 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010123 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003080 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004222 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.005319 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.010047 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003759 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004986 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010123 |
|
||
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003080 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003306 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007722 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005320 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004849 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004553 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003964 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004527 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011205 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003107 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003312 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003312 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007915 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.002934 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011205 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003043 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006414 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004592 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003204 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004087 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007915 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004641 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003051 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002989 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003999 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003677 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010123 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003080 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005319 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010047 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003759 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004986 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003340 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004222 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003559 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006931 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010123 |
|
||
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003080 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003245 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007722 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003306 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005320 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004309 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004309 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.005029 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004401 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009124 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003034 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.008880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199462
|
||
|
||
|
||
Printed all double excitations greater than 0.002932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1047 % / 0.4594 %
|
||
|
||
||T1||/||T2|| : 13.2761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.693299 |
|
||
| 7 3 | 1 1 | 16 | | 0.693299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003390 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003644 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003390 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003393 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003393 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003644 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004682 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011720 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006934 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004995 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004427 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003816 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003957 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005110 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008146 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005327 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009555 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003024 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003211 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013043 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.005774 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003322 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.011548 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005372 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006662 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005338 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004682 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004427 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005327 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009555 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003211 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008046 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005774 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003740 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011720 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013043 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003710 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006934 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004995 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003816 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003957 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005110 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008146 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003891 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.011548 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003334 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005372 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003024 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003322 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003710 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004743 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004126 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004743 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006662 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005338 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004126 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004981 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004637 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004033 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004472 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003196 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003299 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007935 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011427 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003103 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006166 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006276 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004805 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003111 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003507 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004210 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003113 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004745 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003053 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003915 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003024 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003574 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003510 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005398 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003605 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.007085 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003557 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009897 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004514 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003869 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.005579 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010874 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004039 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005209 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003116 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003122 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003987 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005234 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004981 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004637 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004033 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004472 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006166 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003196 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003299 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007935 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011427 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003103 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006276 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004805 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003111 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003507 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004210 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004745 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003113 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004514 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003053 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003915 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003574 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005398 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009897 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003116 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003987 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005579 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010874 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004039 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005209 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003510 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003869 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003605 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.007085 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003024 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003557 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003122 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005234 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004619 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006837 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003226 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004994 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003228 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003557 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006733 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003395 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004619 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006837 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003226 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004994 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008046 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003228 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003334 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003740 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003557 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006733 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003891 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199435
|
||
|
||
|
||
Printed all double excitations greater than 0.003004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2220 % / 1.1281 %
|
||
|
||
||T1||/||T2|| : 8.5482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.302412 |
|
||
| 5 1 | 1 2 | 7 | | 0.919288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.034835 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.034835 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | 0.027501 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.026127 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | 0.027501 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.026127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.198645
|
||
|
||
|
||
Printed all double excitations greater than 0.023238
|
||
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= 0.810923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541802 14.743172
|
||
2 0.586603 15.962269
|
||
3 0.810922 22.066306
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.078442092283140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1313 % / 0.4059 %
|
||
|
||
||T1||/||T2|| : 13.6074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.688918 |
|
||
| 7 3 | 1 1 | 16 | | 0.688918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003305 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003649 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003305 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003851 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003851 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003649 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004508 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004819 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004491 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004309 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003495 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004266 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005229 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008310 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005084 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.008572 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003021 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012898 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010137 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003405 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002972 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007373 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004966 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004508 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004309 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005084 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008572 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003021 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.005029 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010137 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009124 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012898 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004819 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004491 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003495 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004266 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005229 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008310 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.008880 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004401 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002972 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003405 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003034 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004984 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004411 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004984 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007373 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004966 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004411 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004849 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004553 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003964 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004527 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003107 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003312 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007915 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.002934 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007915 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011205 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003043 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011205 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006414 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004592 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003312 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003204 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004087 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003051 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004641 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002989 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003999 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003245 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003677 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003340 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003559 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006931 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010123 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003080 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004222 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.005319 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.010047 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003759 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004986 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010123 |
|
||
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003080 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003306 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007722 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005320 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004849 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004553 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003964 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004527 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011205 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003107 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003312 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003312 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007915 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.002934 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011205 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003043 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006414 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004592 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003204 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004087 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007915 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004641 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003051 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002989 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003999 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003677 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010123 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003080 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005319 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010047 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003759 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004986 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003340 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004222 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003559 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006931 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010123 |
|
||
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003080 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003245 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007722 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003306 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005320 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004309 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004309 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.005029 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004401 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009124 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003034 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.008880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199462
|
||
|
||
|
||
Printed all double excitations greater than 0.002932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1047 % / 0.4594 %
|
||
|
||
||T1||/||T2|| : 13.2761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.693299 |
|
||
| 7 3 | 1 1 | 16 | | 0.693299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003390 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003644 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003390 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003393 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003393 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003644 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004682 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011720 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006934 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004995 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004427 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003816 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003957 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005110 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008146 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005327 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009555 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003024 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003211 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013043 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.005774 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003322 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.011548 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005372 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006662 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005338 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004682 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004427 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005327 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009555 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003211 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008046 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005774 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003740 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011720 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013043 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003710 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006934 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004995 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003816 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003957 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005110 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008146 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003891 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.011548 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003334 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005372 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003024 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003322 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003710 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004743 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004126 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004743 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006662 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005338 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004126 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004981 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004637 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004033 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004472 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003196 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003299 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007935 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011427 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003103 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006166 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006276 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004805 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003111 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003507 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004210 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003113 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004745 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003053 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003915 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003024 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003574 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003510 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005398 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003605 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.007085 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003557 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009897 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004514 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003869 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.005579 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010874 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004039 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005209 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003116 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003122 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003987 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005234 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004981 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004637 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004033 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004472 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006166 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003196 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003299 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007935 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011427 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003103 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006276 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004805 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003111 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003507 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004210 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004745 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003113 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004514 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003053 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003915 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003574 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005398 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009897 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003116 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003987 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005579 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010874 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004039 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005209 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003510 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003869 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003605 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.007085 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003024 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003557 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003122 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005234 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004619 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006837 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003226 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004994 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003228 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003557 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006733 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003395 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004619 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006837 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003226 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004994 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008046 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003228 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003334 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003740 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003557 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006733 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003891 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199435
|
||
|
||
|
||
Printed all double excitations greater than 0.003004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2220 % / 1.1281 %
|
||
|
||
||T1||/||T2|| : 8.5482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.302412 |
|
||
| 5 1 | 1 2 | 7 | | 0.919288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.034835 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.034835 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | 0.027501 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.026127 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | 0.027501 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.026127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.198645
|
||
|
||
|
||
Printed all double excitations greater than 0.023238
|
||
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= 0.586603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541961 14.747515
|
||
2 0.586831 15.968477
|
||
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= 0.586831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541961 14.747513
|
||
2 0.586831 15.968473
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.302533336198792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1308 % / 0.4041 %
|
||
|
||
||T1||/||T2|| : 13.6365
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.688903 |
|
||
| 7 3 | 1 1 | 16 | | 0.688903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003304 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003649 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003304 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003850 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003850 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003649 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004492 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004781 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004485 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004305 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003488 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004257 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005218 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008295 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005030 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.008509 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003021 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012840 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010083 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003408 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002973 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007360 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004962 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004492 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004305 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005030 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008509 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003021 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.004977 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010083 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009126 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012840 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004781 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004485 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003488 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004257 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005218 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008295 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.008860 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004397 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002973 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003408 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003034 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004986 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004411 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004986 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007360 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004962 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004411 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004845 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004549 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003947 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004526 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003098 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003310 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007905 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.002932 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007905 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011193 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003042 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011193 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006387 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004581 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003310 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003202 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004085 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003047 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004628 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002984 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004001 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003244 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003677 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003329 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003552 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006919 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010116 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003078 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004218 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.005275 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009998 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003747 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004973 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010116 |
|
||
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003078 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003305 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007719 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005319 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004845 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004549 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003947 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004526 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011193 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003098 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003310 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003310 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007905 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.002932 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011193 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003042 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006387 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004581 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003202 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004085 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007905 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004628 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003047 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002984 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004001 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003677 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010116 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003078 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005275 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009998 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003747 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004973 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003329 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004218 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003552 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006919 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010116 |
|
||
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003078 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003244 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007719 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003305 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005319 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004305 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004305 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.004977 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004397 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009126 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003034 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.008860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199464
|
||
|
||
|
||
Printed all double excitations greater than 0.002925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1042 % / 0.4577 %
|
||
|
||
||T1||/||T2|| : 13.3033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.693305 |
|
||
| 7 3 | 1 1 | 16 | | 0.693305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003390 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003645 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003390 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003389 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003389 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003645 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004669 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011728 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006901 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004989 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004423 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003808 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003947 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005103 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008134 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005275 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009498 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003018 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003211 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012981 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.005719 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003324 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.011534 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005370 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006645 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005336 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004669 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004423 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005275 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009498 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003211 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007990 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005719 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003728 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011728 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012981 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003711 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006901 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004989 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003808 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003947 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005103 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008134 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003884 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.011534 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003333 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005370 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003018 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003324 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003711 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004745 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004125 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004745 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006645 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005336 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004125 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004976 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004633 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004015 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004471 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003185 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003296 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007924 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011414 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003102 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006159 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006254 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004796 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003104 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003505 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004209 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003110 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004733 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003049 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003916 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003022 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003573 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003498 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005396 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003599 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.007072 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003554 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009886 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004509 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003867 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.005531 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010826 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004030 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005198 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003117 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003123 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003986 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005232 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004976 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004633 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004015 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004471 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006159 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003185 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003296 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007924 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011414 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003102 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006254 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004796 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003104 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003505 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004209 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004733 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003110 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004509 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003049 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003916 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003573 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005396 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009886 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003117 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003986 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005531 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010826 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004030 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005198 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003498 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003867 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003599 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.007072 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003022 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003554 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003123 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005232 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004616 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006829 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003224 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004983 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003217 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003554 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006726 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003388 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004616 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006829 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003224 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004983 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007990 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003217 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003333 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003728 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003554 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006726 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003884 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199437
|
||
|
||
|
||
Printed all double excitations greater than 0.002998
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.541961
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541995 14.748439
|
||
|
||
Converged root to diff. -0.000034 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.347368759492639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1306 % / 0.4039 %
|
||
|
||
||T1||/||T2|| : 13.6417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.688904 |
|
||
| 7 3 | 1 1 | 16 | | 0.688904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003302 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003647 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003302 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003851 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003851 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003647 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004486 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004778 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004484 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004302 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003484 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004254 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005216 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008290 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005027 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.008503 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003021 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012835 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010078 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003408 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002973 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007357 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004961 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004486 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004302 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005027 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008503 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003021 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.004972 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010078 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009125 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012835 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004778 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004484 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003484 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004254 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005216 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008290 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.008853 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004396 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002973 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003408 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003035 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004986 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004410 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004986 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007357 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004961 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004410 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004839 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004547 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003944 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004524 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003096 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003311 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007904 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.002933 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007904 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011189 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003041 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011189 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006384 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004580 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003311 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003200 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004086 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003046 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004626 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002984 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004001 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003243 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003676 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003328 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003551 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006918 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010114 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003078 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004215 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.005272 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009994 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003745 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004972 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010114 |
|
||
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003078 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003304 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007716 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005319 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004839 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004547 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003944 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004524 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011189 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003096 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003311 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003311 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007904 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.002933 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011189 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003041 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006384 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004580 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003200 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004086 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007904 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004626 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003046 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002984 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004001 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003676 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010114 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003078 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005272 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009994 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003745 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004972 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003328 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004215 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003551 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006918 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010114 |
|
||
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003078 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003243 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007716 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003304 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005319 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004302 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004302 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.004972 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004396 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009125 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003035 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.008853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199465
|
||
|
||
|
||
Printed all double excitations greater than 0.002924
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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= 1.028912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5180061872 14.0956653825
|
||
2 1.0076627548 27.4198983760
|
||
3 1.0245318912 27.8789309256
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.371357757312538
|
||
@@ 6 2 -107.881701189654223
|
||
@@ 6 3 -107.864832053337096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1125 %
|
||
|
||
Double Excitation Contribution : 5.8875 %
|
||
|
||
||T1||/||T2|| : 3.9981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.959696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.147416 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.095529 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.052618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194023
|
||
|
||
Printed all double excitations greater than 0.048528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2089 %
|
||
|
||
Double Excitation Contribution : 6.7911 %
|
||
|
||
||T1||/||T2|| : 3.7047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.954132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.102918 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.096215 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.081437 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058498 |
|
||
| 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.056130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.193089
|
||
|
||
Printed all double excitations greater than 0.052120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9424 %
|
||
|
||
Double Excitation Contribution : 6.0576 %
|
||
|
||
||T1||/||T2|| : 3.9381
|
||
|
||
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 | 7 | | 0.960007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.060224 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | -0.050809 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.069406 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.057961 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.050540 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059984 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.089624 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.053154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.193848
|
||
|
||
Printed all double excitations greater than 0.049224
|
||
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= 1.024532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518006 14.095650
|
||
2 1.007663 27.419894
|
||
3 1.024537 27.879076
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.864826713154727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1125 %
|
||
|
||
Double Excitation Contribution : 5.8875 %
|
||
|
||
||T1||/||T2|| : 3.9981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.959696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.147415 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.095529 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.052618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194023
|
||
|
||
Printed all double excitations greater than 0.048528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2089 %
|
||
|
||
Double Excitation Contribution : 6.7911 %
|
||
|
||
||T1||/||T2|| : 3.7047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.954141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.102919 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.096215 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.081437 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058499 |
|
||
| 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.056130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.193090
|
||
|
||
Printed all double excitations greater than 0.052119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9424 %
|
||
|
||
Double Excitation Contribution : 6.0576 %
|
||
|
||
||T1||/||T2|| : 3.9380
|
||
|
||
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 | 7 | | 0.960012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.060226 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | -0.050807 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.069407 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.057961 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.050541 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059986 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.089625 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.053154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.193848
|
||
|
||
Printed all double excitations greater than 0.049224
|
||
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= 1.007663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518012 14.095815
|
||
2 1.007672 27.420148
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.881692022068052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1181 %
|
||
|
||
Double Excitation Contribution : 5.8819 %
|
||
|
||
||T1||/||T2|| : 4.0002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.959727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.147334 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.095466 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.052594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194029
|
||
|
||
Printed all double excitations greater than 0.048505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2158 %
|
||
|
||
Double Excitation Contribution : 6.7842 %
|
||
|
||
||T1||/||T2|| : 3.7068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.954182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.102850 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.096148 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.081388 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058461 |
|
||
| 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.056104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.193097
|
||
|
||
Printed all double excitations greater than 0.052093
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.518012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518120 14.098757
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.518120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518120 14.098757
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.371244157865206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2526 %
|
||
|
||
Double Excitation Contribution : 5.7474 %
|
||
|
||
||T1||/||T2|| : 4.0496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.960441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.145105 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.093839 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.051819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.194168
|
||
|
||
Printed all double excitations greater than 0.047948
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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= 1.016134
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4565007152 12.4220163544
|
||
2 0.9855166793 26.8172730048
|
||
3 1.0126148647 27.5546521412
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.432863229256370
|
||
@@ 6 2 -107.903847265228791
|
||
@@ 6 3 -107.876749079750255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8094 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2321 % / 0.9585 %
|
||
|
||
||T1||/||T2|| : 9.1100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.980479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028643 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052252 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022613 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029031 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198806
|
||
|
||
|
||
Printed all double excitations greater than 0.021823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4196 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2179 % / 1.3625 %
|
||
|
||
||T1||/||T2|| : 7.8916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.896143 |
|
||
| 5 2 | 1 1 | 7 | | -0.378275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.044484 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.025247 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.045360 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.031777 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.025856 |
|
||
| 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.028495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2718 % / 1.7982 %
|
||
|
||
||T1||/||T2|| : 6.8782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.377263 |
|
||
| 5 2 | 1 1 | 7 | | 0.910212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.046005 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.034079 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.030830 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.037935 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.029041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.197919
|
||
|
||
|
||
Printed all double excitations greater than 0.028775
|
||
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= 1.012615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456498 12.421955
|
||
2 0.985514 26.817189
|
||
3 1.012614 27.554628
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.876749955987322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8094 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2321 % / 0.9585 %
|
||
|
||
||T1||/||T2|| : 9.1100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.980479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028643 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052252 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022613 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029031 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198806
|
||
|
||
|
||
Printed all double excitations greater than 0.021823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4196 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2179 % / 1.3625 %
|
||
|
||
||T1||/||T2|| : 7.8915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.896168 |
|
||
| 5 2 | 1 1 | 7 | | -0.378215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.044486 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.025247 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.045361 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.031779 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.025857 |
|
||
| 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.028495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2718 % / 1.7982 %
|
||
|
||
||T1||/||T2|| : 6.8782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.377196 |
|
||
| 5 2 | 1 1 | 7 | | 0.910240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.046004 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.034080 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.030831 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.037935 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.029042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.197919
|
||
|
||
|
||
Printed all double excitations greater than 0.028775
|
||
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= 0.985514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456510 12.422275
|
||
2 0.985527 26.817545
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.903837266271253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2318 % / 0.9575 %
|
||
|
||
||T1||/||T2|| : 9.1151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.980488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028620 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052212 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022600 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029002 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2175 % / 1.3609 %
|
||
|
||
||T1||/||T2|| : 7.8967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.896197 |
|
||
| 5 2 | 1 1 | 7 | | -0.378203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.044445 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.025222 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.045321 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.031761 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.025844 |
|
||
| 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.028480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198415
|
||
|
||
|
||
Printed all double excitations greater than 0.025126
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.456510
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456713 12.427793
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.456713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456713 12.427795
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.432650872278870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8347 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2274 % / 0.9379 %
|
||
|
||
||T1||/||T2|| : 9.2094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.980635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028211 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.051360 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022398 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028490 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198831
|
||
|
||
|
||
Printed all double excitations greater than 0.021590
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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= 1.028912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5180061872 14.0956653825
|
||
2 1.0076627548 27.4198983760
|
||
3 1.0245318912 27.8789309256
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.371357757312538
|
||
@@ 7 2 -107.881701189654223
|
||
@@ 7 3 -107.864832053337096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1125 %
|
||
|
||
Double Excitation Contribution : 5.8875 %
|
||
|
||
||T1||/||T2|| : 3.9981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.959696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.095529 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.147416 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.052618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194023
|
||
|
||
Printed all double excitations greater than 0.048528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2089 %
|
||
|
||
Double Excitation Contribution : 6.7911 %
|
||
|
||
||T1||/||T2|| : 3.7047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.954132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.096215 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.102918 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.081437 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058498 |
|
||
| 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.056130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.193089
|
||
|
||
Printed all double excitations greater than 0.052120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9424 %
|
||
|
||
Double Excitation Contribution : 6.0576 %
|
||
|
||
||T1||/||T2|| : 3.9381
|
||
|
||
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 | 8 | | 0.960007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.060224 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | -0.050809 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.069406 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059984 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.050540 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.057961 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.089624 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.053154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.193848
|
||
|
||
Printed all double excitations greater than 0.049224
|
||
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= 1.024532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518006 14.095650
|
||
2 1.007663 27.419894
|
||
3 1.024537 27.879076
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.864826713154727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1125 %
|
||
|
||
Double Excitation Contribution : 5.8875 %
|
||
|
||
||T1||/||T2|| : 3.9981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.959696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.095529 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.147415 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.052618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194023
|
||
|
||
Printed all double excitations greater than 0.048528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2089 %
|
||
|
||
Double Excitation Contribution : 6.7911 %
|
||
|
||
||T1||/||T2|| : 3.7047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.954141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.096215 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.102919 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.081437 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058499 |
|
||
| 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.056130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.193090
|
||
|
||
Printed all double excitations greater than 0.052119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9424 %
|
||
|
||
Double Excitation Contribution : 6.0576 %
|
||
|
||
||T1||/||T2|| : 3.9380
|
||
|
||
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 | 8 | | 0.960012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.060226 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | -0.050807 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.069407 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059986 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.050541 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.057961 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.089625 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.053154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.193848
|
||
|
||
Printed all double excitations greater than 0.049224
|
||
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= 1.007663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518012 14.095815
|
||
2 1.007672 27.420148
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.881692022068052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1181 %
|
||
|
||
Double Excitation Contribution : 5.8819 %
|
||
|
||
||T1||/||T2|| : 4.0002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.959727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.095466 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.147334 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.052594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194029
|
||
|
||
Printed all double excitations greater than 0.048505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2158 %
|
||
|
||
Double Excitation Contribution : 6.7842 %
|
||
|
||
||T1||/||T2|| : 3.7068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.954182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.096148 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.102850 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.081388 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058461 |
|
||
| 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.056104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.193097
|
||
|
||
Printed all double excitations greater than 0.052093
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.518012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518120 14.098757
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.518120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518120 14.098757
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.371244157865206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2526 %
|
||
|
||
Double Excitation Contribution : 5.7474 %
|
||
|
||
||T1||/||T2|| : 4.0496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.960441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.093839 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.145105 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.051819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.194168
|
||
|
||
Printed all double excitations greater than 0.047948
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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= 1.016134
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4565007152 12.4220163544
|
||
2 0.9855166793 26.8172730048
|
||
3 1.0126148647 27.5546521412
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.432863229256355
|
||
@@ 7 2 -107.903847265228791
|
||
@@ 7 3 -107.876749079750255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8094 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2321 % / 0.9585 %
|
||
|
||
||T1||/||T2|| : 9.1100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.980479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029031 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052252 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028643 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022613 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198806
|
||
|
||
|
||
Printed all double excitations greater than 0.021823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4196 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2179 % / 1.3625 %
|
||
|
||
||T1||/||T2|| : 7.8916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.896143 |
|
||
| 5 3 | 1 1 | 8 | | -0.378275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.025247 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.045360 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.044484 |
|
||
| 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.028495 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.031777 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.025856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2718 % / 1.7982 %
|
||
|
||
||T1||/||T2|| : 6.8782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.377263 |
|
||
| 5 3 | 1 1 | 8 | | 0.910212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.046005 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.034079 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.037935 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.030830 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.029041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.197919
|
||
|
||
|
||
Printed all double excitations greater than 0.028775
|
||
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= 1.012615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456498 12.421955
|
||
2 0.985514 26.817189
|
||
3 1.012614 27.554628
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.876749955987322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8094 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2321 % / 0.9585 %
|
||
|
||
||T1||/||T2|| : 9.1100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.980479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029031 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052252 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028643 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022613 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198806
|
||
|
||
|
||
Printed all double excitations greater than 0.021823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4196 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2179 % / 1.3625 %
|
||
|
||
||T1||/||T2|| : 7.8915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.896168 |
|
||
| 5 3 | 1 1 | 8 | | -0.378215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.025247 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.045361 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.044486 |
|
||
| 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.028495 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.031779 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.025857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2718 % / 1.7982 %
|
||
|
||
||T1||/||T2|| : 6.8782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.377196 |
|
||
| 5 3 | 1 1 | 8 | | 0.910240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.046004 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.034080 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.037935 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.030831 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.029042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.197919
|
||
|
||
|
||
Printed all double excitations greater than 0.028775
|
||
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= 0.985514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456510 12.422275
|
||
2 0.985527 26.817545
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.903837266271253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2318 % / 0.9575 %
|
||
|
||
||T1||/||T2|| : 9.1151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.980488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029002 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052212 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028620 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022600 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2175 % / 1.3609 %
|
||
|
||
||T1||/||T2|| : 7.8967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.896197 |
|
||
| 5 3 | 1 1 | 8 | | -0.378203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.025222 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.045321 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.044445 |
|
||
| 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.028480 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.031761 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.025844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198415
|
||
|
||
|
||
Printed all double excitations greater than 0.025126
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.456510
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456713 12.427793
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.456713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456713 12.427795
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.432650872278870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8347 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2274 % / 0.9379 %
|
||
|
||
||T1||/||T2|| : 9.2094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.980635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028490 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.051360 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028211 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022398 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198831
|
||
|
||
|
||
Printed all double excitations greater than 0.021590
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
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= 1.238756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6245549454 16.9950045796
|
||
2 0.6320487850 17.1989223274
|
||
3 1.1479977280 31.2386072483
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.264808999089524
|
||
@@ 8 2 -108.257315159516637
|
||
@@ 8 3 -107.741366216511182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9183 %
|
||
|
||
Double Excitation Contribution : 2.0817 %
|
||
|
||
||T1||/||T2|| : 6.8583
|
||
|
||
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 | 6 | | -0.691254 |
|
||
| 7 2 | 1 1 | 3 | | 0.691254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006513 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006513 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.006512 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.006973 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.006512 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.006973 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.013239 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.010031 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.008148 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.011963 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018795 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013532 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.012005 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.008311 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.009355 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.010011 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.010011 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.012005 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.008311 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.013239 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.010031 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018795 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.008148 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.011963 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013532 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.009355 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007813 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.009086 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007813 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.009086 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009929 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009428 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.008269 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.008659 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022230 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | 0.005964 |
|
||
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | 0.005964 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.015809 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022230 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.012432 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.009863 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.008400 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.015809 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.008367 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005881 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | -0.006673 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006298 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006091 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | 0.010690 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005856 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008958 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008958 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006091 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | 0.010690 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.020340 |
|
||
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | 0.006032 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.020340 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | -0.006032 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.005856 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.011095 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009929 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009428 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.008269 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.008659 |
|
||
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | 0.005964 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.015809 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.015809 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022230 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022230 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.012432 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.009863 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | -0.005964 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.008400 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005881 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.008367 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | 0.006673 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006298 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006091 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | 0.010690 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.005856 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | -0.010690 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008958 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008958 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006091 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.020340 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | 0.006032 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005856 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.020340 |
|
||
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | 0.006032 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.011095 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.020423 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.015132 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.018612 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.010031 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.006524 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | -0.010006 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013532 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007882 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016063 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.013366 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.010240 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.013239 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.022041 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016328 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.015075 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015962 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009495 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.013239 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.020423 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.010031 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.006524 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013532 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.015075 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009495 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.022041 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016328 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.015132 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | 0.010006 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007882 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016063 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.010240 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.018612 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015962 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.013366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.197907
|
||
|
||
Printed all double excitations greater than 0.005771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3071 %
|
||
|
||
Double Excitation Contribution : 3.6929 %
|
||
|
||
||T1||/||T2|| : 5.1068
|
||
|
||
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 | 6 | | 0.687266 |
|
||
| 7 2 | 1 1 | 3 | | 0.687266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081714 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196272
|
||
|
||
Printed all double excitations greater than 0.038434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0118 %
|
||
|
||
Double Excitation Contribution : 99.9882 %
|
||
|
||
||T1||/||T2|| : 0.0109
|
||
|
||
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 | 6 | | -0.007222 |
|
||
| 6 3 | 2 1 | 7 | | -0.002598 |
|
||
| 7 2 | 1 1 | 3 | | 0.007222 |
|
||
| 7 2 | 2 1 | 4 | | 0.002598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.677493 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.677493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
Printed all single excitations greater than 0.002171
|
||
|
||
Printed all double excitations greater than 0.199988
|
||
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= 1.147998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.624710 16.999231
|
||
2 0.632302 17.205818
|
||
3 1.150379 31.303407
|
||
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= 1.150379
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.624707 16.999134
|
||
2 0.632296 17.205654
|
||
3 1.150319 31.301771
|
||
|
||
Converged root to diff. 0.000060 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.739045000276590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9218 %
|
||
|
||
Double Excitation Contribution : 2.0782 %
|
||
|
||
||T1||/||T2|| : 6.8643
|
||
|
||
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 | 6 | | -0.691267 |
|
||
| 7 2 | 1 1 | 3 | | 0.691267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006508 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006508 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.006510 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.006974 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.006510 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.006974 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.013230 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.010025 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.008152 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.011968 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018796 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013526 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.011999 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.008313 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.009351 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.010012 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.010012 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.011999 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.008313 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.013230 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.010025 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018796 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.008152 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.011968 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013526 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.009351 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007813 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.009088 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007813 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.009088 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009919 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009424 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.008250 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.008656 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022217 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | 0.005963 |
|
||
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | 0.005963 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.015801 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022217 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.012410 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.009856 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.008400 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.015801 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.008352 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005879 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | -0.006658 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006294 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006091 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | 0.010688 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005855 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008953 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008953 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006091 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | 0.010688 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.020332 |
|
||
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | 0.006031 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.020332 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | -0.006031 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.005855 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.011094 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009919 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009424 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.008250 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.008656 |
|
||
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | 0.005963 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.015801 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.015801 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022217 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022217 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.012410 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.009856 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | -0.005963 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.008400 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005879 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.008352 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | 0.006658 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006294 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006091 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | 0.010688 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.005855 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | -0.010688 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008953 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008953 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006091 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.020332 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | 0.006031 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005855 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.020332 |
|
||
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | 0.006031 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.011094 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.020361 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.015092 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.018588 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.010025 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.006525 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | -0.010000 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013526 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007868 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016046 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.013347 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.010231 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.013230 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.021979 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016335 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.015018 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015940 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009508 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.013230 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.020361 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.010025 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.006525 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013526 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.015018 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009508 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.021979 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016335 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.015092 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | 0.010000 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007868 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016046 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.010231 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.018588 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015940 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.013347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.197911
|
||
|
||
Printed all double excitations greater than 0.005766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3302 %
|
||
|
||
Double Excitation Contribution : 3.6698 %
|
||
|
||
||T1||/||T2|| : 5.1234
|
||
|
||
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 | 6 | | 0.687344 |
|
||
| 7 2 | 1 1 | 3 | | 0.687344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081148 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196296
|
||
|
||
Printed all double excitations greater than 0.038313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0117 %
|
||
|
||
Double Excitation Contribution : 99.9883 %
|
||
|
||
||T1||/||T2|| : 0.0108
|
||
|
||
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 | 6 | | -0.007092 |
|
||
| 6 3 | 2 1 | 7 | | -0.002848 |
|
||
| 7 2 | 1 1 | 3 | | 0.007092 |
|
||
| 7 2 | 2 1 | 4 | | 0.002848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.677405 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.677405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.002162
|
||
|
||
Printed all double excitations greater than 0.199988
|
||
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= 0.632296
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.625456 17.019534
|
||
2 0.633461 17.237342
|
||
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= 0.633461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.625455 17.019498
|
||
2 0.633459 17.237285
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.255905344954257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9388 %
|
||
|
||
Double Excitation Contribution : 2.0612 %
|
||
|
||
||T1||/||T2|| : 6.8932
|
||
|
||
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 | 6 | | -0.691311 |
|
||
| 7 2 | 1 1 | 3 | | 0.691311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006484 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006484 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.006504 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.006979 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.006504 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.006979 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.013192 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.009983 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.008178 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012001 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018798 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013494 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.011978 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.008326 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.009342 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.010014 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.010014 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.011978 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.008326 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.013192 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.009983 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018798 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.008178 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012001 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013494 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.009342 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007809 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.009102 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007809 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.009102 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009891 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009407 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.008161 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.008653 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022169 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | 0.005963 |
|
||
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | 0.005963 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.015760 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022169 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.012296 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.009807 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.008388 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.015760 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.008272 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005868 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | -0.006556 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006266 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006091 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | 0.010681 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005855 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008935 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008935 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006091 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | 0.010681 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.020295 |
|
||
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | 0.006022 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.020295 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | -0.006022 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.005855 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.011089 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009891 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009407 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.008161 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.008653 |
|
||
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | 0.005963 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.015760 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.015760 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022169 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022169 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.012296 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.009807 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | -0.005963 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.008388 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005868 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.008272 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | 0.006556 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006266 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006091 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | 0.010681 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.005855 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | -0.010681 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008935 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008935 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006091 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.020295 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | 0.006022 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005855 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.020295 |
|
||
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | 0.006022 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.011089 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.019986 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.014839 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.018501 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.009983 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.006525 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | -0.009961 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013494 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007826 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015975 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.013270 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.010213 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.013192 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.021651 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016373 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.014718 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015865 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009576 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.013192 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.019986 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.009983 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.006525 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013494 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.014718 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009576 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.021651 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016373 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.014839 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | 0.009961 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007826 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015975 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.010213 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.018501 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015865 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.013270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.197928
|
||
|
||
Printed all double excitations greater than 0.005743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4321 %
|
||
|
||
Double Excitation Contribution : 3.5679 %
|
||
|
||
||T1||/||T2|| : 5.1988
|
||
|
||
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 | 6 | | 0.687696 |
|
||
| 7 2 | 1 1 | 3 | | 0.687696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078646 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.196400
|
||
|
||
Printed all double excitations greater than 0.037778
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.625455
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.625464 17.019745
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.263899801412791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9388 %
|
||
|
||
Double Excitation Contribution : 2.0612 %
|
||
|
||
||T1||/||T2|| : 6.8932
|
||
|
||
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 | 6 | | -0.691311 |
|
||
| 7 2 | 1 1 | 3 | | 0.691311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006484 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006484 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.006504 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.006979 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.006504 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.006979 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.013192 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.009983 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.008178 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012001 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018798 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013494 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.011978 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.008326 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.009342 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.010014 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.010014 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.011978 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.008326 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.013192 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.009983 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018798 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.008178 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012001 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013494 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.009342 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007809 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.009102 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007809 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.009102 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009891 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009407 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.008161 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.008653 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022169 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | 0.005963 |
|
||
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | 0.005963 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.015760 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022169 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.012296 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.009807 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.008388 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.015760 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.008272 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005868 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | -0.006556 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006266 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006091 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | 0.010681 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005855 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008935 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008935 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006091 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | 0.010681 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.020295 |
|
||
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | 0.006022 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.020295 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | -0.006022 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.005855 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.011089 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009891 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009407 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.008161 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.008653 |
|
||
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | 0.005963 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.015760 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.015760 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022169 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022169 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.012296 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.009807 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | -0.005963 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.008388 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005868 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.008272 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | 0.006556 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006266 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006091 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | 0.010681 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.005855 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | -0.010681 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008935 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008935 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006091 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.020295 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | 0.006022 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005855 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.020295 |
|
||
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | 0.006022 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.011089 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.019986 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.014839 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.018501 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.009983 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.006525 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | -0.009961 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013494 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007826 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015975 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.013270 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.010213 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.013192 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.021651 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016373 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.014718 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015865 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009576 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.013192 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.019986 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.009983 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.006525 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013494 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.014718 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009576 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.021651 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016373 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.014839 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | 0.009961 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007826 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015975 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.010213 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.018501 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015865 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.013270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.197928
|
||
|
||
Printed all double excitations greater than 0.005743
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
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= 1.060605
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5863174656 15.9545098265
|
||
2 0.6154424329 16.7470404998
|
||
3 0.9869182638 26.8554120607
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.303046478856132
|
||
@@ 8 2 -108.273921511629169
|
||
@@ 8 3 -107.902445680669288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1054 % / 0.4616 %
|
||
|
||
||T1||/||T2|| : 13.2426
|
||
|
||
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 | 6 | | 0.693302 |
|
||
| 7 2 | 1 1 | 3 | | 0.693302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003398 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003398 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003394 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003644 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003394 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003644 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004434 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005508 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004631 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007350 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003836 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.005717 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004855 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003330 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004855 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003836 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004434 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008098 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004631 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003755 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007350 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005508 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003913 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.005717 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004129 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004740 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004129 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004740 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004989 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004641 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004052 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004473 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011441 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003207 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003300 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006176 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003104 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006300 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004816 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003119 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003509 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004211 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007943 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004764 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003119 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003060 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003912 |
|
||
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003024 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003574 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003115 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003988 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004520 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003519 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005401 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003612 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007095 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003560 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003874 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.005624 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010932 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004059 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005221 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009906 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003122 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005236 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003559 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004989 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004641 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004052 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004473 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003207 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007943 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006176 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003104 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011441 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006300 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004816 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003300 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003119 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003509 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004211 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003119 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004764 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003060 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003912 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003574 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005401 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003559 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004520 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.005624 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010932 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004059 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005221 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003519 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003874 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003612 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007095 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009906 |
|
||
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003024 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003115 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003988 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003560 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003122 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005236 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.005389 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.009636 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.006986 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009265 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004705 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003225 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005001 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.003209 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005004 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006741 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003831 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003970 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005128 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008165 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006683 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005343 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004622 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006847 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.011708 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005943 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.007238 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005361 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004619 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004705 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004622 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006847 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.005389 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.009636 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003225 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005001 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.003209 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006741 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008098 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.007238 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003755 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004619 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.011708 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005943 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.006986 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005004 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003831 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003970 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005128 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008165 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005343 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003913 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009265 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003330 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005361 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199432
|
||
|
||
|
||
Printed all double excitations greater than 0.003012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9083 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1342 % / 0.9575 %
|
||
|
||
||T1||/||T2|| : 9.5185
|
||
|
||
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 | 6 | | 0.694374 |
|
||
| 7 2 | 1 1 | 3 | | -0.694374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.041883 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.041883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.020897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3672 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4965 % / 98.1363 %
|
||
|
||
||T1||/||T2|| : 0.1177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.081332 |
|
||
| 8 1 | 1 2 | 2 | | -0.083799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.682760 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.682760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.023386
|
||
|
||
|
||
Printed all double excitations greater than 0.198628
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.986918
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586406 15.956926
|
||
2 0.615624 16.751991
|
||
3 0.988354 26.894494
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.988354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586405 15.956893
|
||
2 0.615622 16.751932
|
||
3 0.988328 26.893763
|
||
|
||
Converged root to diff. 0.000027 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.901036318752602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1052 % / 0.4610 %
|
||
|
||
||T1||/||T2|| : 13.2526
|
||
|
||
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 | 6 | | 0.693305 |
|
||
| 7 2 | 1 1 | 3 | | 0.693305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003396 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003396 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003393 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003644 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003393 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003644 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004431 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005509 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004629 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007349 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003837 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.005714 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004855 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003331 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004855 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003837 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004431 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008080 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004629 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003750 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007349 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005509 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003907 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.005714 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004128 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004741 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004128 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004741 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004985 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004639 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004046 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004472 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011436 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003203 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003300 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006172 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003104 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006293 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004814 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003117 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003508 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004211 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007941 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004760 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003118 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003058 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003912 |
|
||
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003024 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003574 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003115 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003987 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004517 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003516 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005400 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003610 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007092 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003559 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003872 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.005608 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010917 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004054 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005218 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009903 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003122 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005235 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003558 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004985 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004639 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004046 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004472 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003203 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007941 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006172 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003104 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011436 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006293 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004814 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003300 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003117 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003508 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004211 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003118 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004760 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003058 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003912 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003574 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005400 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003558 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004517 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.005608 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010917 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004054 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005218 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003516 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003872 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003610 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007092 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009903 |
|
||
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003024 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003115 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003987 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003559 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003122 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005235 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.005372 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.009617 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.006976 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009256 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004697 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003225 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004999 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.003210 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005002 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006739 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003825 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003964 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005124 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008159 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006675 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005341 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004621 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006844 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.011687 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005945 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.007220 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005354 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004622 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004697 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004621 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006844 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.005372 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.009617 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003225 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004999 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.003210 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006739 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008080 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.007220 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003750 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004622 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.011687 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005945 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.006976 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005002 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003825 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003964 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005124 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008159 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005341 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003907 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009256 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003331 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005354 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199433
|
||
|
||
|
||
Printed all double excitations greater than 0.003010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1340 % / 0.9527 %
|
||
|
||
||T1||/||T2|| : 9.5406
|
||
|
||
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 | 6 | | 0.694389 |
|
||
| 7 2 | 1 1 | 3 | | -0.694389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.041663 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.041663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198910
|
||
|
||
|
||
Printed all double excitations greater than 0.020849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4953 % / 98.1317 %
|
||
|
||
||T1||/||T2|| : 0.1180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.081548 |
|
||
| 8 1 | 1 2 | 2 | | -0.083935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.682717 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.682717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.023436
|
||
|
||
|
||
Printed all double excitations greater than 0.198622
|
||
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= 0.615622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586802 15.967690
|
||
2 0.616426 16.773807
|
||
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= 0.616426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586801 15.967675
|
||
2 0.616425 16.773781
|
||
|
||
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 -108.272938819840775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1042 % / 0.4579 %
|
||
|
||
||T1||/||T2|| : 13.2998
|
||
|
||
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 | 6 | | 0.693305 |
|
||
| 7 2 | 1 1 | 3 | | 0.693305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003389 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003389 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003390 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003645 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003390 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003645 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004425 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005516 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004622 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007347 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003841 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.005701 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004854 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003333 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004854 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003841 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004425 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007994 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004622 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003729 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007347 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005516 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003887 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.005701 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004126 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004744 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004126 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004744 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004978 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004633 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004017 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004471 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011416 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003186 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003296 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006161 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003102 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006256 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004798 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003105 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003505 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004209 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007925 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004735 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003110 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003049 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003916 |
|
||
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003022 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003574 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003117 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003987 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004510 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003499 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005396 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003600 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007073 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003554 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003868 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.005534 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010832 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004032 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005200 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009887 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003123 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005232 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003555 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004978 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004633 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004017 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004471 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003186 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007925 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006161 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003102 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011416 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006256 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004798 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003296 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003105 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003505 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004209 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003110 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004735 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003049 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003916 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003574 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005396 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003555 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004510 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.005534 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010832 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004032 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005200 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003499 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003868 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003600 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007073 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009887 |
|
||
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003022 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003117 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003987 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003554 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003123 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005232 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.005281 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.009507 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.006907 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009224 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004671 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003224 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004984 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.003211 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004990 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006727 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003809 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003948 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005105 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008135 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006647 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005337 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004617 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006830 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.011582 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005957 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.007130 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005333 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004635 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004671 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004617 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006830 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.005281 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.009507 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003224 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004984 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.003211 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006727 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007994 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.007130 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003729 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004635 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.011582 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005957 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.006907 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004990 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003809 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003948 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005105 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008135 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005337 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003887 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009224 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003333 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005333 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199437
|
||
|
||
|
||
Printed all double excitations greater than 0.002999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1327 % / 0.9322 %
|
||
|
||
||T1||/||T2|| : 9.6386
|
||
|
||
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 | 6 | | 0.694456 |
|
||
| 7 2 | 1 1 | 3 | | -0.694456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.040725 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.040725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198932
|
||
|
||
|
||
Printed all double excitations greater than 0.020639
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.586801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586822 15.968234
|
||
|
||
Converged root to diff. -0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.302542113447032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1042 % / 0.4579 %
|
||
|
||
||T1||/||T2|| : 13.2998
|
||
|
||
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 | 6 | | 0.693305 |
|
||
| 7 2 | 1 1 | 3 | | 0.693305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003389 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003389 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003390 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003645 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003390 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003645 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004425 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005516 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004622 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007347 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003841 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.005701 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004854 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003333 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004854 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003841 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004425 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007994 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004622 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003729 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007347 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005516 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003887 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.005701 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004126 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004744 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004126 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004744 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004978 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004633 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004017 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004471 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011416 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003186 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003296 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006161 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003102 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006256 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004798 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003105 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003505 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004209 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007925 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004735 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003110 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003049 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003916 |
|
||
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003022 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003574 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003117 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003987 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004510 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003499 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005396 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003600 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007073 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003554 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003868 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.005534 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010832 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004032 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005200 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009887 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003123 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005232 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003555 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004978 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004633 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004017 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004471 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003186 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007925 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006161 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003102 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011416 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006256 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004798 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003296 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003105 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003505 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004209 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003110 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004735 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003049 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003916 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003574 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005396 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003555 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004510 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.005534 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010832 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004032 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005200 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003499 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003868 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003600 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007073 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009887 |
|
||
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003022 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003117 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003987 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003554 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003123 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005232 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.005281 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.009507 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.006907 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009224 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004671 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003224 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004984 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.003211 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004990 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006727 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003809 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003948 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005105 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008135 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006647 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005337 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004617 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006830 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.011582 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005957 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.007130 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005333 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004635 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004671 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004617 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006830 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.005281 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.009507 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003224 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004984 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.003211 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006727 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007994 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.007130 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003729 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004635 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.011582 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005957 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.006907 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004990 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003809 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003948 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005105 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008135 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005337 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003887 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009224 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003333 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005333 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199437
|
||
|
||
|
||
Printed all double excitations greater than 0.002999
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.6210731266
|
||
Total MP2 energy: -108.8693906004
|
||
Total CC2 energy: -108.8707122391
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9353754 | 25.45286 | 205291.164 | 96.91 |
|
||
| ^1Ag | 2 | 0.9825502 | 26.73655 | 215644.831 | 95.71 |
|
||
| ^1Ag | 3 | 1.0993920 | 29.91598 | 241288.657 | 96.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8441404 | 22.97023 | 185267.400 | 99.50 |
|
||
| ^3Ag | 2 | 0.9595168 | 26.10978 | 210589.602 | 98.73 |
|
||
| ^3Ag | 3 | 1.0139909 | 27.59210 | 222545.284 | 98.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6170118 | 16.78975 | 135418.446 | 96.14 |
|
||
| ^1B3u | 2 | 0.9691100 | 26.37082 | 212695.054 | 96.86 |
|
||
| ^1B3u | 3 | 1.1170081 | 30.39534 | 245154.935 | 97.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5087368 | 13.84343 | 111654.829 | 99.16 |
|
||
| ^3B3u | 2 | 0.9415793 | 25.62168 | 206652.773 | 99.08 |
|
||
| ^3B3u | 3 | 1.0862181 | 29.55750 | 238397.308 | 99.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6170118 | 16.78975 | 135418.446 | 96.14 |
|
||
| ^1B2u | 2 | 0.9691100 | 26.37082 | 212695.054 | 96.86 |
|
||
| ^1B2u | 3 | 1.1170081 | 30.39534 | 245154.935 | 97.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5087368 | 13.84343 | 111654.829 | 99.16 |
|
||
| ^3B2u | 2 | 0.9415793 | 25.62168 | 206652.773 | 99.08 |
|
||
| ^3B2u | 3 | 1.0862181 | 29.55750 | 238397.308 | 99.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1002043 | 29.93808 | 241466.920 | 98.01 |
|
||
| ^1B1g | 2 | 1.1034184 | 30.02554 | 242172.338 | 98.15 |
|
||
| ^1B1g | 3 | 1.7896988 | 48.70018 | 392793.470 | 88.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0758076 | 29.27421 | 236112.466 | 99.49 |
|
||
| ^3B1g | 2 | 1.1043908 | 30.05200 | 242385.761 | 99.42 |
|
||
| ^3B1g | 3 | 1.7825312 | 48.50514 | 391220.369 | 99.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6436235 | 17.51389 | 141259.028 | 98.23 |
|
||
| ^1B1u | 2 | 0.8168945 | 22.22883 | 179287.618 | 97.73 |
|
||
| ^1B1u | 3 | 0.8801509 | 23.95012 | 193170.795 | 96.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5485826 | 14.92769 | 120399.959 | 99.62 |
|
||
| ^3B1u | 2 | 0.5916926 | 16.10077 | 129861.511 | 99.59 |
|
||
| ^3B1u | 3 | 0.8154108 | 22.18846 | 178961.988 | 99.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5220415 | 14.20547 | 114574.870 | 96.72 |
|
||
| ^1B2g | 2 | 1.0138589 | 27.58850 | 222516.298 | 96.67 |
|
||
| ^1B2g | 3 | 1.0393489 | 28.28212 | 228110.724 | 97.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4591269 | 12.49348 | 100766.713 | 99.21 |
|
||
| ^3B2g | 2 | 0.9921750 | 26.99846 | 217757.251 | 99.11 |
|
||
| ^3B2g | 3 | 1.0268749 | 27.94269 | 225372.998 | 99.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5220415 | 14.20547 | 114574.870 | 96.72 |
|
||
| ^1B3g | 2 | 1.0138589 | 27.58850 | 222516.298 | 96.67 |
|
||
| ^1B3g | 3 | 1.0393489 | 28.28212 | 228110.724 | 97.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4591269 | 12.49348 | 100766.713 | 99.21 |
|
||
| ^3B3g | 2 | 0.9921750 | 26.99846 | 217757.251 | 99.11 |
|
||
| ^3B3g | 3 | 1.0268749 | 27.94269 | 225372.998 | 99.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6302582 | 17.15020 | 138325.678 | 98.58 |
|
||
| ^1Au | 2 | 0.6436236 | 17.51389 | 141259.061 | 98.23 |
|
||
| ^1Au | 3 | 1.4101262 | 38.37149 | 309486.936 | 96.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5916936 | 16.10080 | 129861.744 | 99.59 |
|
||
| ^3Au | 2 | 0.6281584 | 17.09306 | 137864.831 | 99.45 |
|
||
| ^3Au | 3 | 1.3866647 | 37.73307 | 304337.719 | 98.96 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.9353368611
|
||
2 ^1Ag -107.8881620857
|
||
3 ^1Ag -107.7713202156
|
||
1 ^3Ag -108.0265718451
|
||
2 ^3Ag -107.9111954030
|
||
3 ^3Ag -107.8567213064
|
||
1 ^1B3u -108.2537003935
|
||
2 ^1B3u -107.9016022570
|
||
3 ^1B3u -107.7537041577
|
||
1 ^3B3u -108.3619754023
|
||
2 ^3B3u -107.9291329177
|
||
3 ^3B3u -107.7844941693
|
||
1 ^1B2u -108.2537003935
|
||
2 ^1B2u -107.9016022570
|
||
3 ^1B2u -107.7537041577
|
||
1 ^3B2u -108.3619754023
|
||
2 ^3B2u -107.9291329177
|
||
3 ^3B2u -107.7844941693
|
||
1 ^1B1g -107.7705079875
|
||
2 ^1B1g -107.7672938667
|
||
3 ^1B1g -107.0810134871
|
||
1 ^3B1g -107.7949046756
|
||
2 ^3B1g -107.7663214414
|
||
3 ^3B1g -107.0881810616
|
||
1 ^1B1u -108.2270887424
|
||
2 ^1B1u -108.0538177370
|
||
3 ^1B1u -107.9905613294
|
||
1 ^3B1u -108.3221296579
|
||
2 ^3B1u -108.2790196539
|
||
3 ^3B1u -108.0553014150
|
||
1 ^1B2g -108.3486707148
|
||
2 ^1B2g -107.8568533782
|
||
3 ^1B2g -107.8313632979
|
||
1 ^3B2g -108.4115853099
|
||
2 ^3B2g -107.8785371901
|
||
3 ^3B2g -107.8438372925
|
||
1 ^1B3g -108.3486707148
|
||
2 ^1B3g -107.8568533782
|
||
3 ^1B3g -107.8313632979
|
||
1 ^3B3g -108.4115853099
|
||
2 ^3B3g -107.8785371901
|
||
3 ^3B3g -107.8438372925
|
||
1 ^1Au -108.2404540711
|
||
2 ^1Au -108.2270885926
|
||
3 ^1Au -107.4605859914
|
||
1 ^3Au -108.2790185897
|
||
2 ^3Au -108.2425538440
|
||
3 ^3Au -107.4840475503
|
||
|
||
|
||
Total SCF energy: -108.6210731266
|
||
Total RSTAR energy: -108.8707122391
|
||
Total CCSD energy: -108.8828421414
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9276865 | 25.24363 | 203603.644 | 94.65 |
|
||
| ^1Ag | 2 | 0.9809909 | 26.69412 | 215302.615 | 93.91 |
|
||
| ^1Ag | 3 | 1.0786365 | 29.35119 | 236733.340 | 49.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8407035 | 22.87671 | 184513.091 | 99.20 |
|
||
| ^3Ag | 2 | 0.9573829 | 26.05171 | 210121.247 | 98.56 |
|
||
| ^3Ag | 3 | 1.0145830 | 27.60821 | 222675.235 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6071332 | 16.52094 | 133250.342 | 93.10 |
|
||
| ^1B3u | 2 | 0.9619290 | 26.17542 | 211119.014 | 95.00 |
|
||
| ^1B3u | 3 | 1.1077929 | 30.14458 | 243132.445 | 96.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5051078 | 13.74468 | 110858.344 | 98.83 |
|
||
| ^3B3u | 2 | 0.9348660 | 25.43900 | 205179.368 | 98.67 |
|
||
| ^3B3u | 3 | 1.0779823 | 29.33339 | 236589.770 | 99.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6071332 | 16.52094 | 133250.342 | 93.10 |
|
||
| ^1B2u | 2 | 0.9619290 | 26.17542 | 211119.014 | 95.00 |
|
||
| ^1B2u | 3 | 1.1077929 | 30.14458 | 243132.445 | 96.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5051078 | 13.74468 | 110858.344 | 98.83 |
|
||
| ^3B2u | 2 | 0.9348660 | 25.43900 | 205179.368 | 98.67 |
|
||
| ^3B2u | 3 | 1.0779823 | 29.33339 | 236589.770 | 99.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0527776 | 28.64754 | 231057.973 | 0.48 |
|
||
| ^1B1g | 2 | 1.0862015 | 29.55705 | 238393.682 | 95.94 |
|
||
| ^1B1g | 3 | 1.0893124 | 29.64170 | 239076.442 | 96.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0238809 | 27.86122 | 224715.874 | 0.03 |
|
||
| ^3B1g | 2 | 1.0638260 | 28.94818 | 233482.809 | 99.01 |
|
||
| ^3B1g | 3 | 1.0897367 | 29.65324 | 239169.553 | 98.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6368374 | 17.32923 | 139769.656 | 96.88 |
|
||
| ^1B1u | 2 | 0.8143872 | 22.16060 | 178737.324 | 96.56 |
|
||
| ^1B1u | 3 | 0.8785045 | 23.90532 | 192809.446 | 95.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5423477 | 14.75803 | 119031.565 | 99.50 |
|
||
| ^3B1u | 2 | 0.5879711 | 15.99951 | 129044.742 | 99.47 |
|
||
| ^3B1u | 3 | 0.8120120 | 22.09597 | 178216.028 | 98.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5181544 | 14.09970 | 113721.756 | 95.07 |
|
||
| ^1B2g | 2 | 1.0077717 | 27.42286 | 221180.325 | 94.53 |
|
||
| ^1B2g | 3 | 1.0289120 | 27.99812 | 225820.069 | 95.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4569041 | 12.43299 | 100278.859 | 98.98 |
|
||
| ^3B2g | 2 | 0.9859635 | 26.82943 | 216393.974 | 98.68 |
|
||
| ^3B2g | 3 | 1.0161336 | 27.65040 | 223015.552 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5181544 | 14.09970 | 113721.756 | 95.07 |
|
||
| ^1B3g | 2 | 1.0077717 | 27.42286 | 221180.325 | 94.53 |
|
||
| ^1B3g | 3 | 1.0289120 | 27.99812 | 225820.069 | 95.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4569041 | 12.43299 | 100278.859 | 98.98 |
|
||
| ^3B3g | 2 | 0.9859635 | 26.82943 | 216393.974 | 98.68 |
|
||
| ^3B3g | 3 | 1.0161336 | 27.65040 | 223015.552 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6275925 | 17.07766 | 137740.624 | 98.05 |
|
||
| ^1Au | 2 | 0.6368374 | 17.32923 | 139769.647 | 96.88 |
|
||
| ^1Au | 3 | 1.2387558 | 33.70826 | 271875.461 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5879691 | 15.99945 | 129044.296 | 99.47 |
|
||
| ^3Au | 2 | 0.6199690 | 16.87022 | 136067.475 | 99.08 |
|
||
| ^3Au | 3 | 1.0606050 | 28.86053 | 232775.899 | 1.75 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.9551556728
|
||
2 ^1Ag -107.9018512393
|
||
3 ^1Ag -107.8042056697
|
||
1 ^3Ag -108.0421386337
|
||
2 ^3Ag -107.9254592891
|
||
3 ^3Ag -107.8682591074
|
||
1 ^1B3u -108.2757089046
|
||
2 ^1B3u -107.9209131250
|
||
3 ^1B3u -107.7750491999
|
||
1 ^3B3u -108.3777343574
|
||
2 ^3B3u -107.9479761439
|
||
3 ^3B3u -107.8048598206
|
||
1 ^1B2u -108.2757089046
|
||
2 ^1B2u -107.9209131250
|
||
3 ^1B2u -107.7750491999
|
||
1 ^3B2u -108.3777343574
|
||
2 ^3B2u -107.9479761439
|
||
3 ^3B2u -107.8048598206
|
||
1 ^1B1g -107.8300645453
|
||
2 ^1B1g -107.7966405920
|
||
3 ^1B1g -107.7935297089
|
||
1 ^3B1g -107.8589612727
|
||
2 ^3B1g -107.8190161763
|
||
3 ^3B1g -107.7931054665
|
||
1 ^1B1u -108.2460047240
|
||
2 ^1B1u -108.0684549640
|
||
3 ^1B1u -108.0043376587
|
||
1 ^3B1u -108.3404944189
|
||
2 ^3B1u -108.2948710308
|
||
3 ^3B1u -108.0708301639
|
||
1 ^1B2g -108.3646876920
|
||
2 ^1B2g -107.8750704215
|
||
3 ^1B2g -107.8539301903
|
||
1 ^3B2g -108.4259380362
|
||
2 ^3B2g -107.8968786403
|
||
3 ^3B2g -107.8667085122
|
||
1 ^1B3g -108.3646876920
|
||
2 ^1B3g -107.8750704215
|
||
3 ^1B3g -107.8539301903
|
||
1 ^3B3g -108.4259380362
|
||
2 ^3B3g -107.8968786403
|
||
3 ^3B3g -107.8667085122
|
||
1 ^1Au -108.2552496746
|
||
2 ^1Au -108.2460047658
|
||
3 ^1Au -107.6440863828
|
||
1 ^3Au -108.2948730607
|
||
2 ^3Au -108.2628731029
|
||
3 ^3Au -107.8222370976
|
||
|
||
|
||
Total SCF energy: -108.6210731266
|
||
Total RSTAR energy: -108.8828421414
|
||
Total CC3 energy: -108.8893639445
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9263043 | 25.20602 | 203300.299 | 92.70 |
|
||
| ^1Ag | 2 | 0.9790873 | 26.64232 | 214884.813 | 88.51 |
|
||
| ^1Ag | 3 | 1.0123450 | 27.54731 | 222184.041 | 20.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8402223 | 22.86361 | 184407.470 | 99.08 |
|
||
| ^3Ag | 2 | 0.9580109 | 26.06880 | 210259.083 | 98.26 |
|
||
| ^3Ag | 3 | 1.0131772 | 27.56996 | 222366.699 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6061048 | 16.49295 | 133024.636 | 91.61 |
|
||
| ^1B3u | 2 | 0.9612291 | 26.15637 | 210965.392 | 93.79 |
|
||
| ^1B3u | 3 | 1.1026374 | 30.00429 | 242000.934 | 94.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5055027 | 13.75543 | 110945.009 | 98.64 |
|
||
| ^3B3u | 2 | 0.9346954 | 25.43436 | 205141.931 | 98.38 |
|
||
| ^3B3u | 3 | 1.0646098 | 28.96951 | 233654.838 | 6.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6061048 | 16.49295 | 133024.636 | 91.61 |
|
||
| ^1B2u | 2 | 0.9612291 | 26.15637 | 210965.392 | 93.79 |
|
||
| ^1B2u | 3 | 1.1026374 | 30.00429 | 242000.934 | 94.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5055027 | 13.75543 | 110945.009 | 98.64 |
|
||
| ^3B2u | 2 | 0.9346954 | 25.43436 | 205141.931 | 98.38 |
|
||
| ^3B2u | 3 | 1.0646098 | 28.96951 | 233654.838 | 6.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9763531 | 26.56792 | 214284.735 | 0.35 |
|
||
| ^1B1g | 2 | 1.0829224 | 29.46782 | 237673.992 | 95.39 |
|
||
| ^1B1g | 3 | 1.0859319 | 29.54971 | 238334.498 | 95.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9460236 | 25.74261 | 207628.172 | 0.01 |
|
||
| ^3B1g | 2 | 1.0607488 | 28.86444 | 232807.460 | 98.83 |
|
||
| ^3B1g | 3 | 1.0863497 | 29.56108 | 238426.208 | 98.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6334584 | 17.23728 | 139028.040 | 96.43 |
|
||
| ^1B1u | 2 | 0.8061908 | 21.93757 | 176938.420 | 95.99 |
|
||
| ^1B1u | 3 | 0.8762488 | 23.84394 | 192314.371 | 94.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5419952 | 14.74844 | 118954.192 | 99.47 |
|
||
| ^3B1u | 2 | 0.5868306 | 15.96847 | 128794.430 | 99.44 |
|
||
| ^3B1u | 3 | 0.8109219 | 22.06631 | 177976.773 | 98.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5181198 | 14.09876 | 113714.148 | 94.25 |
|
||
| ^1B2g | 2 | 1.0076719 | 27.42015 | 221158.422 | 93.22 |
|
||
| ^1B2g | 3 | 1.0245372 | 27.87908 | 224859.929 | 93.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4567131 | 12.42779 | 100236.932 | 98.83 |
|
||
| ^3B2g | 2 | 0.9855267 | 26.81755 | 216298.102 | 98.42 |
|
||
| ^3B2g | 3 | 1.0126140 | 27.55463 | 222243.080 | 97.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5181198 | 14.09876 | 113714.148 | 94.25 |
|
||
| ^1B3g | 2 | 1.0076719 | 27.42015 | 221158.422 | 93.22 |
|
||
| ^1B3g | 3 | 1.0245372 | 27.87908 | 224859.929 | 93.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4567131 | 12.42779 | 100236.932 | 98.83 |
|
||
| ^3B3g | 2 | 0.9855267 | 26.81755 | 216298.102 | 98.42 |
|
||
| ^3B3g | 3 | 1.0126140 | 27.55463 | 222243.080 | 97.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6254641 | 17.01975 | 137273.511 | 97.94 |
|
||
| ^1Au | 2 | 0.6334586 | 17.23729 | 139028.091 | 96.43 |
|
||
| ^1Au | 3 | 1.1503189 | 31.30177 | 252465.824 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5868218 | 15.96823 | 128792.504 | 99.44 |
|
||
| ^3Au | 2 | 0.6164251 | 16.77378 | 135289.676 | 98.94 |
|
||
| ^3Au | 3 | 0.9883276 | 26.89376 | 216912.839 | 1.37 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.9630596187
|
||
2 ^1Ag -107.9102766867
|
||
3 ^1Ag -107.8770189546
|
||
1 ^3Ag -108.0491416794
|
||
2 ^3Ag -107.9313530630
|
||
3 ^3Ag -107.8761867073
|
||
1 ^1B3u -108.2832590988
|
||
2 ^1B3u -107.9281348842
|
||
3 ^1B3u -107.7867265480
|
||
1 ^3B3u -108.3838612832
|
||
2 ^3B3u -107.9546685217
|
||
3 ^3B3u -107.8247541585
|
||
1 ^1B2u -108.2832590988
|
||
2 ^1B2u -107.9281348842
|
||
3 ^1B2u -107.7867265480
|
||
1 ^3B2u -108.3838612832
|
||
2 ^3B2u -107.9546685217
|
||
3 ^3B2u -107.8247541585
|
||
1 ^1B1g -107.9130108454
|
||
2 ^1B1g -107.8064415461
|
||
3 ^1B1g -107.8034320590
|
||
1 ^3B1g -107.9433403764
|
||
2 ^3B1g -107.8286150987
|
||
3 ^3B1g -107.8030141983
|
||
1 ^1B1u -108.2559055803
|
||
2 ^1B1u -108.0831731755
|
||
3 ^1B1u -108.0131151877
|
||
1 ^3B1u -108.3473687595
|
||
2 ^3B1u -108.3025333362
|
||
3 ^3B1u -108.0784420923
|
||
1 ^1B2g -108.3712441579
|
||
2 ^1B2g -107.8816920221
|
||
3 ^1B2g -107.8648267132
|
||
1 ^3B2g -108.4326508723
|
||
2 ^3B2g -107.9038372663
|
||
3 ^3B2g -107.8767499560
|
||
1 ^1B3g -108.3712441579
|
||
2 ^1B3g -107.8816920221
|
||
3 ^1B3g -107.8648267132
|
||
1 ^3B3g -108.4326508723
|
||
2 ^3B3g -107.9038372663
|
||
3 ^3B3g -107.8767499560
|
||
1 ^1Au -108.2638998014
|
||
2 ^1Au -108.2559053450
|
||
3 ^1Au -107.7390450003
|
||
1 ^3Au -108.3025421134
|
||
2 ^3Au -108.2729388198
|
||
3 ^3Au -107.9010363188
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1030.035 190.041
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:08:46 2019
|
||
Host name : nazare077.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 17 minutes 10 seconds
|
||
Total wall time used in DALTON: 3 minutes 10 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:08:46 2019
|
||
Host name : nazare077.cluster
|