19511 lines
958 KiB
Plaintext
19511 lines
958 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
|
||
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 09:44:24 2019
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Host name : nazare070.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ
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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
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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.CCSD
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||
.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
|
||
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Content of the .mol file
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----------------------------
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BASIS
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cc-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=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.800
|
||
|
||
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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||
|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
||
HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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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9 : 0.00000000 0.00000000 0.90000000 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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||
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* Group multiplication table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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||
|
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* Character table
|
||
|
||
| 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
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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||
-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 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
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 0.952519 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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: F _2 F _1 0.952519
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 8.618553 0.000000 1.000000 0.000000
|
||
IC 8.618553 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 58638.50 MHz ( 1.955970 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 45.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F pz 11 - 12
|
||
5 F pz 17 - 18
|
||
6 F dxx 19 + 20
|
||
7 F dyy 25 + 26
|
||
8 F dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 F px 7 + 8
|
||
10 F px 13 + 14
|
||
11 F dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 F py 9 + 10
|
||
13 F py 15 + 16
|
||
14 F dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 F dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 F s 1 - 2
|
||
17 F s 3 - 4
|
||
18 F s 5 - 6
|
||
19 F pz 11 + 12
|
||
20 F pz 17 + 18
|
||
21 F dxx 19 - 20
|
||
22 F dyy 25 - 26
|
||
23 F dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 F px 7 - 8
|
||
25 F px 13 - 14
|
||
26 F dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 F py 9 - 10
|
||
28 F py 15 - 16
|
||
29 F dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 F 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
|
||
-26.413340 -2.104435 -0.721991
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.891598
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.891598
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.409850 -1.326934 -0.393848
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.568402
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.568402
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:44:24 2019
|
||
Host name : nazare070.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 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 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -197.860722817 4.00D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.988401
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.305591048 8.10D-01 -4.45D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.979764
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.331661853 2.34D-01 -2.61D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.987844
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.333784066 3.98D-02 -2.12D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.985407
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.333865434 3.47D-03 -8.14D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.985723
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.333866007 3.98D-04 -5.73D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.985696
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.333866016 2.92D-05 -9.53D-09 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.985697
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.333866016 1.76D-06 -3.79D-11 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.985697
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.333866016 2.65D-07 -8.53D-14 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.333866016069 2.65D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.36828210 -2.26100896 -0.94351106 1.32916300 1.51522498
|
||
3.57342390 4.57717796 7.66586472
|
||
|
||
2 B3u -1.01736699 1.32640217 3.25429185
|
||
|
||
3 B2u -1.01736699 1.32640217 3.25429185
|
||
|
||
4 B1g 3.57342390
|
||
|
||
5 B1u -26.36677097 -1.31717643 0.73793480 1.42894256 2.52739824
|
||
4.16186592 5.64073436 8.40414861
|
||
|
||
6 B2g -0.48893008 1.49511921 5.21401363
|
||
|
||
7 B3g -0.48893008 1.49511921 5.21401363
|
||
|
||
8 Au 4.16186592
|
||
|
||
E(LUMO) : 0.73793480 au (symmetry 5)
|
||
- E(HOMO) : -0.48893008 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 1.22686488 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.023 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.333866016069
|
||
@ Nuclear repulsion: 45.000000000000
|
||
@ Electronic energy: -243.333866016069
|
||
|
||
@ Final gradient norm: 0.000000265047
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:44:24 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7077 -0.0005 -0.0170 -0.1320 -0.3783 0.0000 0.1727
|
||
2 F :s 0.0048 0.6475 0.2087 -0.4388 -1.6219 0.0000 0.6285
|
||
3 F :s -0.0016 -0.1551 0.2068 0.2802 2.0011 -0.0000 -0.6251
|
||
4 F :pz -0.0023 -0.3033 0.6756 0.6958 -0.3167 -0.0000 -0.4757
|
||
5 F :pz 0.0018 0.1016 -0.0972 -1.1957 0.3158 0.0000 0.5722
|
||
6 F :dxx -0.0006 -0.0046 0.0038 -0.0001 -0.0803 -0.3418 0.2542
|
||
7 F :dyy -0.0006 -0.0046 0.0038 -0.0001 -0.0803 0.3418 0.2542
|
||
8 F :dzz -0.0008 0.0208 -0.0235 -0.0771 -0.1142 -0.0000 -0.3452
|
||
|
||
Orbital 8
|
||
1 F :s 0.3861
|
||
2 F :s 2.8772
|
||
3 F :s -0.9464
|
||
4 F :pz -0.0784
|
||
6 F :dxx -0.5759
|
||
7 F :dyy -0.5759
|
||
8 F :dzz -0.5286
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.6821 -0.9217 0.2230
|
||
2 F :px -0.0689 1.0425 -0.1103
|
||
3 F :dxz -0.0368 0.0573 0.6219
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.6821 -0.9217 0.2230
|
||
2 F :py -0.0689 1.0425 -0.1103
|
||
3 F :dyz -0.0368 0.0573 0.6219
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.6835
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7077 0.0018 0.0311 0.0092 0.6307 0.0000 -0.1093
|
||
2 F :s 0.0041 0.6880 -0.3473 0.1093 2.4541 0.0000 -0.1735
|
||
3 F :s -0.0029 0.1108 -1.9331 -0.8160 -6.0137 -0.0000 2.2283
|
||
4 F :pz -0.0029 0.2327 0.4203 -1.1127 -0.0771 0.0000 -0.8390
|
||
5 F :pz 0.0023 -0.0632 1.5038 1.5234 2.0377 0.0000 -0.7437
|
||
6 F :dxx -0.0005 0.0032 0.0024 0.0140 0.1049 -0.3667 -0.2986
|
||
7 F :dyy -0.0005 0.0032 0.0024 0.0140 0.1049 0.3667 -0.2986
|
||
8 F :dzz 0.0000 -0.0107 0.0099 -0.0888 0.1089 -0.0000 0.6233
|
||
|
||
Orbital 8
|
||
1 F :s 0.2342
|
||
2 F :s 2.3782
|
||
3 F :s 1.0625
|
||
4 F :pz 0.3771
|
||
5 F :pz -0.9191
|
||
6 F :dxx -0.6235
|
||
7 F :dyy -0.6235
|
||
8 F :dzz -0.7651
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7772 -0.9093 -0.0816
|
||
2 F :px 0.0949 1.5472 -0.2568
|
||
3 F :dxz 0.0040 -0.0013 0.8872
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7772 -0.9093 -0.0816
|
||
2 F :py 0.0949 1.5472 -0.2568
|
||
3 F :dyz 0.0040 -0.0013 0.8872
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7333
|
||
|
||
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 09:44:24 2019
|
||
Host name : nazare070.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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 35
|
||
Number of t2 amplitudes : 2582
|
||
Total number of amplitudes in ccsd : 2617
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -198.6907564780955795
|
||
Iter. 1: Coupled cluster CC2 energy : -198.6906989887246198
|
||
Iter. 2: Coupled cluster CC2 energy : -198.6917075443391525
|
||
Iter. 3: Coupled cluster CC2 energy : -198.6917710488272917
|
||
Iter. 4: Coupled cluster CC2 energy : -198.6917685619492318
|
||
Iter. 5: Coupled cluster CC2 energy : -198.6917687382297117
|
||
Iter. 6: Coupled cluster CC2 energy : -198.6917687525149177
|
||
Iter. 7: Coupled cluster CC2 energy : -198.6917687576143976
|
||
|
||
CC2 energy converged to within 0.10D-07 is -198.691768757614
|
||
Final 2-norm of the CC vector function: 8.72059001D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.3338660161
|
||
|
||
Total MP2 energy: -198.6907564781
|
||
|
||
Total CC2 energy: -198.6917687576
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2617
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.4561973183 39.6251447142
|
||
2 1.4759678371 40.1631278967
|
||
3 1.5907741019 43.2871652774
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.235571439298155
|
||
@@ 1 2 -197.215800920519428
|
||
@@ 1 3 -197.100994655737679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4927 %
|
||
|
||
Double Excitation Contribution : 1.5073 %
|
||
|
||
||T1||/||T2|| : 8.0834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 32 | | -0.694326 |
|
||
| 7 7 | 1 1 | 34 | | 0.694326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 2 1 3 | 19 14 | 1458 | 0.025037 |
|
||
| 7 5 3 1 | 1 2 1 3 | 21 14 | 1497 | -0.025037 |
|
||
| 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | 0.028101 |
|
||
| 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | -0.028101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.198487
|
||
|
||
Printed all double excitations greater than 0.024555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.1631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7222 %
|
||
|
||
Double Excitation Contribution : 3.2778 %
|
||
|
||
||T1||/||T2|| : 5.4321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.924070 |
|
||
| 6 6 | 1 1 | 32 | | -0.203822 |
|
||
| 7 7 | 1 1 | 34 | | -0.203822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 5 5 | 2 1 2 2 | 27 26 | 377 | -0.036575 |
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.038141 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.038141 |
|
||
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.041596 |
|
||
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.062895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.196695
|
||
|
||
Printed all double excitations greater than 0.036210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.2872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1930 %
|
||
|
||
Double Excitation Contribution : 2.8070 %
|
||
|
||
||T1||/||T2|| : 5.8843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.261686 |
|
||
| 2 2 | 1 1 | 16 | | -0.235901 |
|
||
| 3 3 | 1 1 | 18 | | -0.235901 |
|
||
| 5 5 | 1 2 | 26 | | 0.262536 |
|
||
| 6 6 | 1 1 | 32 | | 0.593515 |
|
||
| 7 7 | 1 1 | 34 | | 0.593515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.035281 |
|
||
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | -0.035281 |
|
||
| 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | 0.053110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.197173
|
||
|
||
Printed all double excitations greater than 0.033508
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5199
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3132868157 35.7363521205
|
||
2 1.4015765320 38.1388375115
|
||
3 1.4369662262 39.1018400767
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.378481941891863
|
||
@@ 1 2 -197.290192225629880
|
||
@@ 1 3 -197.254802531457813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6387 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1403 % / 0.2210 %
|
||
|
||
||T1||/||T2|| : 16.6060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.213895 |
|
||
| 3 3 | 1 1 | 18 | | 0.213895 |
|
||
| 5 5 | 1 2 | 26 | | 0.441416 |
|
||
| 6 6 | 1 1 | 32 | | 0.583456 |
|
||
| 7 7 | 1 1 | 34 | | 0.583456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 2 1 2 3 | 27 11 | (+) 362 | 0.002775 |
|
||
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003844 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.004456 |
|
||
| 5 1 5 1 | 2 2 2 3 | 27 12 | (+) 363 | -0.002499 |
|
||
| 5 1 5 1 | 2 4 2 3 | 27 14 | (+) 365 | 0.002909 |
|
||
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.004215 |
|
||
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | -0.002532 |
|
||
| 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | -0.003152 |
|
||
| 6 1 6 1 | 1 2 1 3 | 32 12 | (-) 508 | 0.003002 |
|
||
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.004215 |
|
||
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | -0.002532 |
|
||
| 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | -0.003152 |
|
||
| 7 1 7 1 | 1 2 1 3 | 34 12 | (-) 573 | 0.003002 |
|
||
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.002483 |
|
||
| 5 2 5 2 | 2 1 2 1 | 27 16 | (+) 367 | -0.004202 |
|
||
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | 0.004271 |
|
||
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004131 |
|
||
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003875 |
|
||
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.005973 |
|
||
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003350 |
|
||
| 5 3 5 3 | 2 1 2 1 | 27 18 | (+) 369 | -0.004202 |
|
||
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | 0.004271 |
|
||
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.005973 |
|
||
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003350 |
|
||
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004131 |
|
||
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003875 |
|
||
| 5 5 5 5 | 3 1 2 2 | 28 26 | (-) 404 | 0.002758 |
|
||
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.003119 |
|
||
| 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.006797 |
|
||
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | -0.003410 |
|
||
| 6 5 6 5 | 1 3 1 2 | 32 28 | (-) 524 | -0.004171 |
|
||
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.003119 |
|
||
| 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.006797 |
|
||
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | -0.003410 |
|
||
| 7 5 7 5 | 1 3 1 2 | 34 28 | (-) 589 | -0.004171 |
|
||
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.010994 |
|
||
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003015 |
|
||
| 5 2 6 1 | 1 2 1 2 | 17 4 | (+) 770 | -0.002411 |
|
||
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.010320 |
|
||
| 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.006053 |
|
||
| 5 2 6 1 | 1 2 1 3 | 17 6 | (+) 772 | -0.003517 |
|
||
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | -0.002499 |
|
||
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004518 |
|
||
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.002576 |
|
||
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.002576 |
|
||
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.003058 |
|
||
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.003058 |
|
||
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.002861 |
|
||
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | 0.002861 |
|
||
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003015 |
|
||
| 5 3 7 1 | 1 2 1 2 | 18 4 | (+) 1063 | -0.002411 |
|
||
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.010320 |
|
||
| 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.006053 |
|
||
| 5 3 7 1 | 1 2 1 3 | 18 6 | (+) 1065 | -0.003517 |
|
||
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | -0.002499 |
|
||
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.002576 |
|
||
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004518 |
|
||
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.002576 |
|
||
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.003058 |
|
||
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.003058 |
|
||
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | -0.002861 |
|
||
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.002861 |
|
||
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.003732 |
|
||
| 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.003091 |
|
||
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.003732 |
|
||
| 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.003091 |
|
||
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.006420 |
|
||
| 5 5 1 1 | 2 1 3 2 | 14 7 | (+) 1371 | -0.004810 |
|
||
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | -0.006077 |
|
||
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.009387 |
|
||
| 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.005141 |
|
||
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.002653 |
|
||
| 6 5 2 1 | 1 2 1 2 | 19 8 | (+) 1452 | 0.002555 |
|
||
| 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.003063 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009237 |
|
||
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006893 |
|
||
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.009486 |
|
||
| 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.005141 |
|
||
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.002653 |
|
||
| 7 5 3 1 | 1 2 1 2 | 21 8 | (+) 1491 | 0.002555 |
|
||
| 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.003063 |
|
||
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009237 |
|
||
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006893 |
|
||
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.009486 |
|
||
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | -0.002855 |
|
||
| 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.005901 |
|
||
| 1 5 5 1 | 2 2 2 3 | 29 14 | (-) 1693 | 0.003105 |
|
||
| 2 5 6 1 | 1 1 1 2 | 33 7 | (-) 1808 | -0.006400 |
|
||
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.002422 |
|
||
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | 0.006286 |
|
||
| 2 5 6 1 | 1 2 1 3 | 33 14 | (-) 1815 | -0.002647 |
|
||
| 3 5 7 1 | 1 1 1 2 | 35 7 | (-) 1875 | -0.006400 |
|
||
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.002422 |
|
||
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | 0.006286 |
|
||
| 3 5 7 1 | 1 2 1 3 | 35 14 | (-) 1882 | -0.002647 |
|
||
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.008229 |
|
||
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.004306 |
|
||
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009714 |
|
||
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.004844 |
|
||
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.008431 |
|
||
| 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.004094 |
|
||
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.004306 |
|
||
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.008431 |
|
||
| 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.004094 |
|
||
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009714 |
|
||
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.004844 |
|
||
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.006143 |
|
||
| 3 2 7 6 | 2 1 1 1 | 36 33 | (+) 1936 | -0.002531 |
|
||
| 3 2 7 6 | 1 2 1 1 | 35 34 | (+) 1902 | -0.002531 |
|
||
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002469 |
|
||
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002469 |
|
||
| 1 5 6 2 | 3 1 1 1 | 20 7 | (-) 2136 | -0.002950 |
|
||
| 4 5 7 2 | 1 1 1 1 | 23 7 | (-) 2199 | 0.002950 |
|
||
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002469 |
|
||
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002469 |
|
||
| 4 5 6 3 | 1 1 1 1 | 18 8 | (-) 2376 | 0.002950 |
|
||
| 1 5 7 3 | 3 1 1 1 | 21 8 | (-) 2433 | 0.002950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199638
|
||
|
||
|
||
Printed all double excitations greater than 0.002404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.1388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1467 % / 0.3184 %
|
||
|
||
||T1||/||T2|| : 14.6288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 32 | | 0.682897 |
|
||
| 7 7 | 1 1 | 34 | | -0.682897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.015266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.199534
|
||
|
||
|
||
Printed all double excitations greater than 0.013640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1821 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2195 % / 0.5984 %
|
||
|
||
||T1||/||T2|| : 11.0118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.853849 |
|
||
| 6 6 | 1 1 | 32 | | -0.312031 |
|
||
| 7 7 | 1 1 | 34 | | -0.312031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.020912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.199180
|
||
|
||
|
||
Printed all double excitations greater than 0.018088
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
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 0.6952168057 18.9178116096
|
||
2 1.2729965085 34.6399970915
|
||
3 1.7358877969 47.2359097875
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.996551951898653
|
||
@@ 2 2 -197.418772249084981
|
||
@@ 2 3 -196.955880960691303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1172 %
|
||
|
||
Double Excitation Contribution : 1.8828 %
|
||
|
||
||T1||/||T2|| : 7.2189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.971283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.030128 |
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.027974 |
|
||
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.032988 |
|
||
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.029468 |
|
||
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.029394 |
|
||
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.038238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.198108
|
||
|
||
Printed all double excitations greater than 0.027443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3466 %
|
||
|
||
Double Excitation Contribution : 2.6534 %
|
||
|
||
||T1||/||T2|| : 6.0570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 18 | | 0.963953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.036074 |
|
||
| 2 5 1 5 | 1 1 2 2 | 3 26 | 578 | -0.034758 |
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.036580 |
|
||
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.037057 |
|
||
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.052508 |
|
||
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.046550 |
|
||
| 8 5 3 1 | 1 6 1 2 | 13 12 | 1370 | -0.035217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.197329
|
||
|
||
Printed all double excitations greater than 0.032578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.2359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2465 %
|
||
|
||
Double Excitation Contribution : 1.7535 %
|
||
|
||
||T1||/||T2|| : 7.4851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.983083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.035009 |
|
||
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.044192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.198239
|
||
|
||
Printed all double excitations greater than 0.026484
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
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 0.6275747227 17.0771769005
|
||
2 1.2388467754 33.7107355816
|
||
3 1.7049687724 46.3945603326
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.064194034889994
|
||
@@ 2 2 -197.452921982253855
|
||
@@ 2 3 -196.986799985184405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1921 % / 0.4261 %
|
||
|
||
||T1||/||T2|| : 12.6799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.969463 |
|
||
| 5 6 | 2 1 | 18 | | -0.223223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.019512 |
|
||
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.019015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199381
|
||
|
||
|
||
Printed all double excitations greater than 0.015724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2665 % / 0.6003 %
|
||
|
||
||T1||/||T2|| : 10.6943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.209338 |
|
||
| 5 6 | 2 1 | 18 | | 0.962258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.021725 |
|
||
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.020794 |
|
||
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.023195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.199131
|
||
|
||
|
||
Printed all double excitations greater than 0.018620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.3946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4713 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1594 % / 0.3693 %
|
||
|
||
||T1||/||T2|| : 13.7163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.966651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.015862 |
|
||
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.019967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.199471
|
||
|
||
|
||
Printed all double excitations greater than 0.014543
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6952168057 18.9178116096
|
||
2 1.2729965085 34.6399970915
|
||
3 1.7358877969 47.2359097875
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.996551951898653
|
||
@@ 3 2 -197.418772249084981
|
||
@@ 3 3 -196.955880960691275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1172 %
|
||
|
||
Double Excitation Contribution : 1.8828 %
|
||
|
||
||T1||/||T2|| : 7.2189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.971283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.027974 |
|
||
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.030128 |
|
||
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.032988 |
|
||
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.038238 |
|
||
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.029394 |
|
||
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.029468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.198108
|
||
|
||
Printed all double excitations greater than 0.027443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3466 %
|
||
|
||
Double Excitation Contribution : 2.6534 %
|
||
|
||
||T1||/||T2|| : 6.0570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 19 | | 0.963953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.046550 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.037057 |
|
||
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.052508 |
|
||
| 7 5 5 5 | 1 2 1 2 | 13 27 | 611 | -0.034758 |
|
||
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.036074 |
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.036580 |
|
||
| 7 5 1 1 | 1 2 2 3 | 3 14 | 1406 | -0.035217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.197329
|
||
|
||
Printed all double excitations greater than 0.032578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.2359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2465 %
|
||
|
||
Double Excitation Contribution : 1.7535 %
|
||
|
||
||T1||/||T2|| : 7.4851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.983083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.035009 |
|
||
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.044192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.198239
|
||
|
||
Printed all double excitations greater than 0.026484
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6275747227 17.0771769005
|
||
2 1.2388467754 33.7107355816
|
||
3 1.7049687724 46.3945603326
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.064194034889994
|
||
@@ 3 2 -197.452921982253855
|
||
@@ 3 3 -196.986799985184405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1921 % / 0.4261 %
|
||
|
||
||T1||/||T2|| : 12.6799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.969463 |
|
||
| 5 7 | 2 1 | 19 | | -0.223223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.019015 |
|
||
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.019512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199381
|
||
|
||
|
||
Printed all double excitations greater than 0.015724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2665 % / 0.6003 %
|
||
|
||
||T1||/||T2|| : 10.6943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.209338 |
|
||
| 5 7 | 2 1 | 19 | | 0.962258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.023195 |
|
||
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.021725 |
|
||
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.020794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.199131
|
||
|
||
|
||
Printed all double excitations greater than 0.018620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.3946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4713 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1594 % / 0.3693 %
|
||
|
||
||T1||/||T2|| : 13.7163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.966651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.015862 |
|
||
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.019967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.199471
|
||
|
||
|
||
Printed all double excitations greater than 0.014543
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1994
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.4447819273 39.3145161230
|
||
2 1.4561973170 39.6251446787
|
||
3 1.7695109832 48.1508432288
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.246986830326591
|
||
@@ 4 2 -197.235571440603252
|
||
@@ 4 3 -196.922257774371445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4610 %
|
||
|
||
Double Excitation Contribution : 1.5390 %
|
||
|
||
||T1||/||T2|| : 7.9984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.690537 |
|
||
| 7 6 | 1 1 | 10 | | -0.690536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.010042 |
|
||
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005438 |
|
||
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008963 |
|
||
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.008963 |
|
||
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.005717 |
|
||
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.005717 |
|
||
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.010042 |
|
||
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.008963 |
|
||
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.008963 |
|
||
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.009032 |
|
||
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.010296 |
|
||
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.010296 |
|
||
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005438 |
|
||
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.005717 |
|
||
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.005717 |
|
||
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.010296 |
|
||
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.009032 |
|
||
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010296 |
|
||
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.006252 |
|
||
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.005107 |
|
||
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.006252 |
|
||
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.006593 |
|
||
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.005107 |
|
||
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.006252 |
|
||
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.006252 |
|
||
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.006593 |
|
||
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.006593 |
|
||
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.006593 |
|
||
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.005934 |
|
||
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.009503 |
|
||
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.009723 |
|
||
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.009602 |
|
||
| 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | 0.005142 |
|
||
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.005610 |
|
||
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.015232 |
|
||
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.005934 |
|
||
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.009503 |
|
||
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.009723 |
|
||
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.012601 |
|
||
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.017673 |
|
||
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.017673 |
|
||
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.012601 |
|
||
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.005934 |
|
||
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.015232 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.017673 |
|
||
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.017673 |
|
||
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.009602 |
|
||
| 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | -0.005142 |
|
||
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005610 |
|
||
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005934 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.005513 |
|
||
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.005825 |
|
||
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006225 |
|
||
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.006225 |
|
||
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.005232 |
|
||
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.005232 |
|
||
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.005513 |
|
||
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.005825 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.006225 |
|
||
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.005232 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006225 |
|
||
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.005232 |
|
||
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.005878 |
|
||
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.005878 |
|
||
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.005878 |
|
||
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.005878 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.010417 |
|
||
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013149 |
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.015087 |
|
||
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.024203 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.015490 |
|
||
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014379 |
|
||
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.019163 |
|
||
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013149 |
|
||
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009388 |
|
||
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006598 |
|
||
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014379 |
|
||
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.010417 |
|
||
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.021476 |
|
||
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012088 |
|
||
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.015490 |
|
||
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014379 |
|
||
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.021476 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.015087 |
|
||
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009388 |
|
||
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006598 |
|
||
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014379 |
|
||
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.012088 |
|
||
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.019163 |
|
||
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.024203 |
|
||
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.007482 |
|
||
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.006800 |
|
||
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.009649 |
|
||
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.010301 |
|
||
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.006800 |
|
||
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.007336 |
|
||
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.013302 |
|
||
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.007641 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.015590 |
|
||
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.016980 |
|
||
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.013302 |
|
||
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.008792 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.015590 |
|
||
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.016979 |
|
||
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.010301 |
|
||
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.007336 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.009649 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.008792 |
|
||
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.013302 |
|
||
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.007641 |
|
||
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.007482 |
|
||
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.013302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.198455
|
||
|
||
Printed all double excitations greater than 0.004962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2901 %
|
||
|
||
Double Excitation Contribution : 1.7099 %
|
||
|
||
||T1||/||T2|| : 7.5817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.693610 |
|
||
| 7 6 | 1 1 | 10 | | 0.693613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.010108 |
|
||
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005473 |
|
||
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008579 |
|
||
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.008975 |
|
||
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.005712 |
|
||
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.005333 |
|
||
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010108 |
|
||
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.008975 |
|
||
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008579 |
|
||
| 7 6 5 5 | 1 1 2 2 | 15 15 | 337 | -0.006019 |
|
||
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.009112 |
|
||
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010360 |
|
||
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.007550 |
|
||
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005473 |
|
||
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.005333 |
|
||
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.005712 |
|
||
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.007550 |
|
||
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.009112 |
|
||
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010360 |
|
||
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.006288 |
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.018895 |
|
||
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | -0.010948 |
|
||
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.007167 |
|
||
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.006633 |
|
||
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.010949 |
|
||
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.007167 |
|
||
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.006288 |
|
||
| 5 5 7 6 | 2 3 1 1 | 19 19 | 433 | 0.005911 |
|
||
| 5 5 7 6 | 1 4 1 1 | 18 20 | 455 | 0.005911 |
|
||
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.006633 |
|
||
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.009586 |
|
||
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.009801 |
|
||
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.009689 |
|
||
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.005650 |
|
||
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.015926 |
|
||
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005972 |
|
||
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.009586 |
|
||
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.009801 |
|
||
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.012544 |
|
||
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.021909 |
|
||
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.017736 |
|
||
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.012544 |
|
||
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.015926 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.017736 |
|
||
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.021909 |
|
||
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.009689 |
|
||
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005650 |
|
||
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005972 |
|
||
| 7 6 1 1 | 1 1 2 2 | 3 3 | 1033 | -0.005587 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | -0.005626 |
|
||
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.005863 |
|
||
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.006264 |
|
||
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.005266 |
|
||
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.005626 |
|
||
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.005863 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006264 |
|
||
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.005266 |
|
||
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.005921 |
|
||
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.005921 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.010431 |
|
||
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013539 |
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.015719 |
|
||
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.025011 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.015997 |
|
||
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014683 |
|
||
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.018632 |
|
||
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013539 |
|
||
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009713 |
|
||
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006801 |
|
||
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.017638 |
|
||
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.010431 |
|
||
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.022685 |
|
||
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012468 |
|
||
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.015997 |
|
||
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.017638 |
|
||
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.022685 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.015719 |
|
||
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.009713 |
|
||
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.006801 |
|
||
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014683 |
|
||
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.012468 |
|
||
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.018632 |
|
||
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.025011 |
|
||
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.008150 |
|
||
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.007273 |
|
||
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.006591 |
|
||
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.011095 |
|
||
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.007273 |
|
||
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.008238 |
|
||
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.013702 |
|
||
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.008243 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.016549 |
|
||
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.018294 |
|
||
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.016284 |
|
||
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.009894 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.016549 |
|
||
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.018294 |
|
||
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.011095 |
|
||
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.008238 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.006591 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.009894 |
|
||
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.013702 |
|
||
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.008243 |
|
||
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.008150 |
|
||
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.016284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.198283
|
||
|
||
Printed all double excitations greater than 0.005231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.1508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8812 %
|
||
|
||
Double Excitation Contribution : 3.1188 %
|
||
|
||
||T1||/||T2|| : 5.5735
|
||
|
||
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 | 6 | | 0.690585 |
|
||
| 3 2 | 1 1 | 4 | | 0.690781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.044257 |
|
||
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.042574 |
|
||
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.038574 |
|
||
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.042586 |
|
||
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.044247 |
|
||
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.038563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196857
|
||
|
||
Printed all double excitations greater than 0.035320
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3975
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.4015768195 38.1388453364
|
||
2 1.4454790875 39.3334868162
|
||
3 1.7450997168 47.4865788792
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.290191938069768
|
||
@@ 4 2 -197.246289670158916
|
||
@@ 4 3 -196.946669040790226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.1388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1467 % / 0.3184 %
|
||
|
||
||T1||/||T2|| : 14.6289
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.682897 |
|
||
| 7 6 | 1 1 | 10 | | 0.682897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004917 |
|
||
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004205 |
|
||
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.002739 |
|
||
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.005447 |
|
||
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.007008 |
|
||
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002756 |
|
||
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004424 |
|
||
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005626 |
|
||
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004105 |
|
||
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.002857 |
|
||
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004917 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005626 |
|
||
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004105 |
|
||
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002756 |
|
||
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004424 |
|
||
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005222 |
|
||
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003675 |
|
||
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002797 |
|
||
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005028 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004205 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.002739 |
|
||
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.005448 |
|
||
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.007008 |
|
||
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.002857 |
|
||
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002797 |
|
||
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005028 |
|
||
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005223 |
|
||
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003675 |
|
||
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003065 |
|
||
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003065 |
|
||
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.003238 |
|
||
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.004028 |
|
||
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.003238 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004591 |
|
||
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004576 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.006245 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004576 |
|
||
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.006245 |
|
||
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004591 |
|
||
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003626 |
|
||
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.004626 |
|
||
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004744 |
|
||
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.004678 |
|
||
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.002843 |
|
||
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.002754 |
|
||
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007426 |
|
||
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005575 |
|
||
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002913 |
|
||
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003626 |
|
||
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.004626 |
|
||
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004744 |
|
||
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.009144 |
|
||
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005791 |
|
||
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.008638 |
|
||
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006627 |
|
||
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.009144 |
|
||
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005791 |
|
||
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007426 |
|
||
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005575 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006627 |
|
||
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.008638 |
|
||
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.004678 |
|
||
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.002843 |
|
||
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.002754 |
|
||
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002913 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003125 |
|
||
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.002858 |
|
||
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003033 |
|
||
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003125 |
|
||
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.002858 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003033 |
|
||
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.002878 |
|
||
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.002853 |
|
||
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.002878 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004719 |
|
||
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006098 |
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.007924 |
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.006772 |
|
||
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.010536 |
|
||
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011107 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.004516 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007135 |
|
||
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005282 |
|
||
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.008393 |
|
||
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006098 |
|
||
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003167 |
|
||
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.004305 |
|
||
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003060 |
|
||
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006764 |
|
||
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004719 |
|
||
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.010425 |
|
||
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005773 |
|
||
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.004516 |
|
||
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007135 |
|
||
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006764 |
|
||
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.010425 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.007924 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.006772 |
|
||
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003167 |
|
||
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.004305 |
|
||
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003060 |
|
||
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.005282 |
|
||
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005773 |
|
||
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.008393 |
|
||
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.010536 |
|
||
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.011107 |
|
||
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.002980 |
|
||
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | -0.002948 |
|
||
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.002839 |
|
||
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003717 |
|
||
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.004205 |
|
||
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.002839 |
|
||
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004705 |
|
||
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | -0.004413 |
|
||
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.002837 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.006645 |
|
||
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006937 |
|
||
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005929 |
|
||
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.002767 |
|
||
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003759 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.006645 |
|
||
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006937 |
|
||
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.004205 |
|
||
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004705 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003717 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003759 |
|
||
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.004413 |
|
||
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.002837 |
|
||
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.002980 |
|
||
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | -0.002948 |
|
||
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005929 |
|
||
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.002767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.199534
|
||
|
||
|
||
Printed all double excitations greater than 0.002728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1809 % / 0.4022 %
|
||
|
||
||T1||/||T2|| : 13.0571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.693979 |
|
||
| 7 6 | 1 1 | 10 | | -0.693977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005047 |
|
||
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.004751 |
|
||
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.006646 |
|
||
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.008536 |
|
||
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004264 |
|
||
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.006132 |
|
||
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004264 |
|
||
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | 0.005047 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.006132 |
|
||
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004264 |
|
||
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | 0.004264 |
|
||
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.005418 |
|
||
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003770 |
|
||
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | 0.003770 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004751 |
|
||
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.006646 |
|
||
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.008536 |
|
||
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.003770 |
|
||
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005418 |
|
||
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003770 |
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.009366 |
|
||
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.005451 |
|
||
| 8 5 6 6 | 1 4 1 1 | 17 20 | (+) 454 | -0.005134 |
|
||
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.003573 |
|
||
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.005451 |
|
||
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | 0.003573 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | 0.005042 |
|
||
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | 0.005326 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | -0.007846 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005326 |
|
||
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.007846 |
|
||
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005042 |
|
||
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003743 |
|
||
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004776 |
|
||
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.004887 |
|
||
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.004825 |
|
||
| 2 5 3 5 | 1 1 1 2 | 6 26 | (+) 860 | -0.003144 |
|
||
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | -0.008018 |
|
||
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | 0.006062 |
|
||
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003743 |
|
||
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.004776 |
|
||
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004887 |
|
||
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | 0.010027 |
|
||
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | -0.005970 |
|
||
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.010961 |
|
||
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006803 |
|
||
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.010027 |
|
||
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005970 |
|
||
| 6 5 7 5 | 2 6 1 2 | 13 31 | (+) 932 | 0.003144 |
|
||
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.008018 |
|
||
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006062 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006803 |
|
||
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010961 |
|
||
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.004825 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | -0.003138 |
|
||
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003139 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | 0.005043 |
|
||
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006612 |
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | -0.008735 |
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.007589 |
|
||
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.011574 |
|
||
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.012172 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.005018 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007790 |
|
||
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005742 |
|
||
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.008758 |
|
||
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006612 |
|
||
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003503 |
|
||
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.004721 |
|
||
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003318 |
|
||
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.008719 |
|
||
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005043 |
|
||
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011679 |
|
||
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006274 |
|
||
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | 0.005018 |
|
||
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | -0.007790 |
|
||
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.008719 |
|
||
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | -0.011679 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.008735 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.007589 |
|
||
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.003503 |
|
||
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.004721 |
|
||
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.003318 |
|
||
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005742 |
|
||
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | 0.006274 |
|
||
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | -0.008758 |
|
||
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.011574 |
|
||
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.012172 |
|
||
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003651 |
|
||
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.003768 |
|
||
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003423 |
|
||
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.005187 |
|
||
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003423 |
|
||
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | 0.005737 |
|
||
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.005330 |
|
||
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003565 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.007847 |
|
||
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.008549 |
|
||
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.008068 |
|
||
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003741 |
|
||
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004706 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.007847 |
|
||
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.008548 |
|
||
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.005187 |
|
||
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005737 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.004706 |
|
||
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.005330 |
|
||
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.003565 |
|
||
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.003651 |
|
||
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | -0.003768 |
|
||
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.008068 |
|
||
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.003741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199416
|
||
|
||
|
||
Printed all double excitations greater than 0.003055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.4866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4260 % / 0.8187 %
|
||
|
||
||T1||/||T2|| : 8.9070
|
||
|
||
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 | 6 | | 0.683523 |
|
||
| 3 2 | 1 1 | 4 | | 0.683526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.022331 |
|
||
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.022329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198751
|
||
|
||
|
||
Printed all double excitations greater than 0.022314
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2523
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 35
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1784227729 32.0665148364
|
||
2 1.2679366652 34.5023117511
|
||
3 1.3793898841 37.5351081110
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.513345984668121
|
||
@@ 5 2 -197.423832092397078
|
||
@@ 5 3 -197.312378873536034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8558 %
|
||
|
||
Double Excitation Contribution : 2.1442 %
|
||
|
||
||T1||/||T2|| : 6.7555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.943806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.032981 |
|
||
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.062890 |
|
||
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.030428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
Printed all single excitations greater than 0.197844
|
||
|
||
Printed all double excitations greater than 0.029286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3393 %
|
||
|
||
Double Excitation Contribution : 1.6607 %
|
||
|
||
||T1||/||T2|| : 7.6952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | -0.699155 |
|
||
| 3 7 | 1 1 | 35 | | 0.699155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 4 1 3 | 3 14 | 471 | 0.026370 |
|
||
| 5 1 1 1 | 5 4 1 3 | 5 14 | 473 | -0.026370 |
|
||
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | 0.026038 |
|
||
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.038776 |
|
||
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.038776 |
|
||
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.026038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.198332
|
||
|
||
Printed all double excitations greater than 0.025773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7821 %
|
||
|
||
Double Excitation Contribution : 2.2179 %
|
||
|
||
||T1||/||T2|| : 6.6398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | 0.646489 |
|
||
| 3 7 | 1 1 | 35 | | 0.646489 |
|
||
| 5 1 | 1 3 | 13 | | -0.255866 |
|
||
| 5 1 | 2 3 | 14 | | -0.224128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.039790 |
|
||
| 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.032380 |
|
||
| 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.032380 |
|
||
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.039790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.197770
|
||
|
||
Printed all double excitations greater than 0.029785
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5010
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 35
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0745592749 29.2402452862
|
||
2 1.1685661766 31.7983032070
|
||
3 1.2244989420 33.3203111758
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.617209482694761
|
||
@@ 5 2 -197.523202580984702
|
||
@@ 5 3 -197.467269815599991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4229 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1925 % / 0.3846 %
|
||
|
||
||T1||/||T2|| : 13.1256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.967190 |
|
||
| 5 1 | 2 3 | 14 | | -0.219983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 3 3 3 | 15 13 | (+) 447 | 0.016720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199422
|
||
|
||
|
||
Printed all double excitations greater than 0.015193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1585 % / 0.2873 %
|
||
|
||
||T1||/||T2|| : 14.9446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | 0.687374 |
|
||
| 3 7 | 1 1 | 35 | | 0.687374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | (-) 226 | -0.007171 |
|
||
| 5 1 1 1 | 6 2 2 2 | 12 7 | (-) 228 | -0.007171 |
|
||
| 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 261 | 0.004603 |
|
||
| 5 1 1 1 | 5 3 2 2 | 11 8 | (-) 263 | 0.004603 |
|
||
| 5 1 1 1 | 2 4 2 2 | 8 9 | (-) 296 | 0.003246 |
|
||
| 5 1 1 1 | 4 4 2 2 | 10 9 | (-) 298 | 0.003246 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.007719 |
|
||
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.007719 |
|
||
| 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | -0.012220 |
|
||
| 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | -0.012220 |
|
||
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.006241 |
|
||
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.005780 |
|
||
| 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | 0.007888 |
|
||
| 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.006730 |
|
||
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.006241 |
|
||
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.005780 |
|
||
| 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | 0.007888 |
|
||
| 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | 0.006730 |
|
||
| 1 1 5 1 | 4 2 1 2 | 26 7 | (+) 242 | 0.003776 |
|
||
| 1 1 5 1 | 4 2 1 2 | 26 7 | (-) 242 | 0.005005 |
|
||
| 1 1 5 1 | 1 2 2 2 | 28 7 | (+) 244 | 0.003776 |
|
||
| 1 1 5 1 | 1 2 2 2 | 28 7 | (-) 244 | 0.005005 |
|
||
| 1 1 5 1 | 3 3 1 2 | 25 8 | (+) 277 | -0.002698 |
|
||
| 1 1 5 1 | 3 3 1 2 | 25 8 | (-) 277 | -0.003008 |
|
||
| 1 1 5 1 | 5 3 1 2 | 27 8 | (+) 279 | -0.002698 |
|
||
| 1 1 5 1 | 5 3 1 2 | 27 8 | (-) 279 | -0.003008 |
|
||
| 5 3 1 3 | 2 2 3 1 | 14 19 | (-) 662 | 0.005105 |
|
||
| 5 3 1 3 | 4 2 3 1 | 16 19 | (-) 664 | 0.004647 |
|
||
| 2 3 6 3 | 2 1 1 1 | 34 18 | (-) 646 | -0.006637 |
|
||
| 3 3 7 3 | 2 1 1 1 | 36 18 | (-) 648 | -0.005507 |
|
||
| 5 5 1 5 | 6 2 2 1 | 12 21 | (-) 732 | 0.004647 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 734 | 0.005105 |
|
||
| 5 5 1 5 | 4 4 1 2 | 4 29 | (+) 1012 | 0.003129 |
|
||
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 1012 | 0.004004 |
|
||
| 5 5 1 5 | 6 4 1 2 | 6 29 | (+) 1014 | 0.003129 |
|
||
| 5 5 1 5 | 6 4 1 2 | 6 29 | (-) 1014 | 0.004004 |
|
||
| 1 5 5 5 | 5 1 2 1 | 32 20 | (+) 716 | -0.006442 |
|
||
| 1 5 5 5 | 5 1 2 1 | 32 20 | (-) 716 | -0.005507 |
|
||
| 1 5 5 5 | 2 3 1 2 | 24 28 | (-) 996 | -0.005726 |
|
||
| 1 5 5 5 | 4 3 1 2 | 26 28 | (-) 998 | -0.005726 |
|
||
| 2 5 6 5 | 2 1 1 1 | 34 20 | (-) 718 | -0.006637 |
|
||
| 5 6 1 6 | 3 1 3 1 | 15 32 | (-) 1131 | -0.003375 |
|
||
| 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | 0.003713 |
|
||
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.011208 |
|
||
| 6 6 2 6 | 2 1 1 1 | 20 32 | (-) 1136 | -0.003557 |
|
||
| 6 6 2 6 | 1 2 1 1 | 19 33 | (+) 1171 | 0.004497 |
|
||
| 6 6 2 6 | 1 2 1 1 | 19 33 | (-) 1171 | 0.006154 |
|
||
| 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.003600 |
|
||
| 7 6 3 6 | 1 2 1 1 | 21 33 | (-) 1173 | 0.005292 |
|
||
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.013145 |
|
||
| 3 6 7 6 | 1 2 1 1 | 35 33 | (-) 1187 | -0.003363 |
|
||
| 5 7 1 7 | 1 1 1 1 | 1 34 | (+) 1189 | -0.003599 |
|
||
| 5 7 1 7 | 1 1 1 1 | 1 34 | (-) 1189 | -0.003143 |
|
||
| 5 7 1 7 | 1 1 3 1 | 13 34 | (-) 1201 | -0.003375 |
|
||
| 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | 0.003713 |
|
||
| 5 7 1 7 | 6 1 3 1 | 18 34 | (+) 1206 | -0.012509 |
|
||
| 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | -0.003600 |
|
||
| 5 7 1 7 | 5 2 3 1 | 17 35 | (+) 1241 | 0.004670 |
|
||
| 5 7 1 7 | 5 2 3 1 | 17 35 | (-) 1241 | 0.005292 |
|
||
| 6 7 2 7 | 2 1 1 1 | 20 34 | (-) 1208 | -0.003557 |
|
||
| 6 7 2 7 | 1 2 1 1 | 19 35 | (+) 1243 | 0.004497 |
|
||
| 6 7 2 7 | 1 2 1 1 | 19 35 | (-) 1243 | 0.006154 |
|
||
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | 0.011208 |
|
||
| 2 7 6 7 | 1 2 1 1 | 33 35 | (-) 1257 | -0.003143 |
|
||
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013145 |
|
||
| 3 7 7 7 | 1 2 1 1 | 35 35 | (-) 1259 | -0.003363 |
|
||
| 6 1 1 2 | 1 1 2 1 | 3 7 | (+) 1401 | 0.005222 |
|
||
| 6 1 1 2 | 1 1 2 1 | 3 7 | (-) 1401 | -0.002736 |
|
||
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.007991 |
|
||
| 6 1 1 2 | 1 2 2 1 | 3 8 | (+) 1424 | -0.003461 |
|
||
| 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.010726 |
|
||
| 6 6 1 5 | 2 2 3 2 | 6 16 | (-) 1611 | -0.004617 |
|
||
| 5 6 2 5 | 2 2 1 2 | 8 16 | (+) 1613 | 0.006221 |
|
||
| 5 6 2 5 | 3 2 1 2 | 9 16 | (-) 1614 | 0.003937 |
|
||
| 5 6 2 5 | 6 2 1 2 | 12 16 | (-) 1617 | -0.003937 |
|
||
| 2 6 5 5 | 2 2 2 2 | 17 16 | (-) 1622 | 0.005232 |
|
||
| 1 6 6 5 | 1 2 1 2 | 18 16 | (+) 1623 | 0.003696 |
|
||
| 1 6 6 5 | 3 2 1 2 | 20 16 | (-) 1625 | 0.004581 |
|
||
| 4 6 7 5 | 1 2 1 2 | 23 16 | (-) 1628 | -0.004581 |
|
||
| 6 5 1 6 | 1 1 3 1 | 5 17 | (-) 1633 | 0.002762 |
|
||
| 6 5 1 6 | 1 4 2 1 | 3 20 | (-) 1700 | -0.003047 |
|
||
| 6 8 1 7 | 1 1 2 1 | 3 23 | (-) 1769 | 0.003047 |
|
||
| 7 1 1 3 | 1 1 2 1 | 3 8 | (+) 1953 | 0.005222 |
|
||
| 7 1 1 3 | 1 1 2 1 | 3 8 | (-) 1953 | -0.002736 |
|
||
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.007991 |
|
||
| 7 1 1 3 | 1 2 2 1 | 3 9 | (+) 1976 | -0.003461 |
|
||
| 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | 0.010726 |
|
||
| 7 7 1 5 | 2 2 3 2 | 6 16 | (-) 2140 | -0.004617 |
|
||
| 8 7 2 5 | 1 2 1 2 | 7 16 | (-) 2141 | -0.003937 |
|
||
| 5 7 3 5 | 2 2 1 2 | 9 16 | (+) 2143 | 0.006221 |
|
||
| 5 7 3 5 | 3 2 1 2 | 10 16 | (-) 2144 | -0.003937 |
|
||
| 3 7 5 5 | 2 2 2 2 | 17 16 | (-) 2151 | -0.004581 |
|
||
| 4 7 6 5 | 1 2 1 2 | 18 16 | (-) 2152 | 0.005232 |
|
||
| 1 7 7 5 | 1 2 1 2 | 19 16 | (+) 2153 | 0.003696 |
|
||
| 1 7 7 5 | 3 2 1 2 | 21 16 | (-) 2155 | -0.004581 |
|
||
| 7 8 1 6 | 1 1 3 1 | 5 17 | (-) 2162 | 0.002762 |
|
||
| 7 5 1 7 | 1 1 2 1 | 3 18 | (-) 2183 | 0.003047 |
|
||
| 7 5 1 7 | 1 4 2 1 | 3 21 | (-) 2252 | 0.003047 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 2387 | 0.006442 |
|
||
| 6 7 3 6 | 1 1 1 1 | 6 10 | (+) 2441 | 0.012509 |
|
||
| 6 7 3 6 | 2 1 1 1 | 7 10 | (+) 2442 | -0.004670 |
|
||
| 2 7 7 6 | 1 2 1 1 | 12 11 | (+) 2460 | 0.003599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.199554
|
||
|
||
|
||
Printed all double excitations greater than 0.002671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1839 % / 0.3622 %
|
||
|
||
||T1||/||T2|| : 13.4961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | -0.699649 |
|
||
| 3 7 | 1 1 | 35 | | 0.699649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.015109 |
|
||
| 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | 0.015109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.014779
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1779080178 32.0525076361
|
||
2 1.2754977059 34.7080581342
|
||
3 1.4434074774 39.2771154387
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.513860739824167
|
||
@@ 6 2 -197.416271051713409
|
||
@@ 6 3 -197.248361280227527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1481 %
|
||
|
||
Double Excitation Contribution : 2.8519 %
|
||
|
||
||T1||/||T2|| : 5.8365
|
||
|
||
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 | | 0.951458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.049580 |
|
||
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.054056 |
|
||
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.055727 |
|
||
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.046064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.197128
|
||
|
||
Printed all double excitations greater than 0.033775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1606 %
|
||
|
||
Double Excitation Contribution : 1.8394 %
|
||
|
||
||T1||/||T2|| : 7.3052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | 0.964376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.029316 |
|
||
| 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.036024 |
|
||
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.038590 |
|
||
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.033600 |
|
||
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.027579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.198152
|
||
|
||
Printed all double excitations greater than 0.027125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9475 %
|
||
|
||
Double Excitation Contribution : 2.0525 %
|
||
|
||
||T1||/||T2|| : 6.9080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 19 | | 0.971892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 1 3 1 1 | 19 9 | 307 | -0.034350 |
|
||
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.037614 |
|
||
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.031528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.197937
|
||
|
||
Printed all double excitations greater than 0.028653
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1174864055 30.4083519282
|
||
2 1.2644182610 34.4065711011
|
||
3 1.3933564462 37.9151575993
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.574282352159912
|
||
@@ 6 2 -197.427350496654299
|
||
@@ 6 3 -197.298412311401734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2379 % / 0.5922 %
|
||
|
||
||T1||/||T2|| : 10.9299
|
||
|
||
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 | | 0.960651 |
|
||
| 5 2 | 2 1 | 8 | | -0.219829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.019429 |
|
||
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.026277 |
|
||
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.019726 |
|
||
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.025625 |
|
||
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.021845 |
|
||
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.019831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199168
|
||
|
||
|
||
Printed all double excitations greater than 0.018222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1928 % / 0.4103 %
|
||
|
||
||T1||/||T2|| : 12.8374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | 0.982565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 3 3 1 | 18 9 | (-) 306 | -0.017794 |
|
||
| 6 1 1 1 | 1 2 2 3 | 3 12 | (+) 1084 | 0.018228 |
|
||
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.016105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199396
|
||
|
||
|
||
Printed all double excitations greater than 0.015532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2243 % / 0.4340 %
|
||
|
||
||T1||/||T2|| : 12.2842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 19 | | 0.968465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 2 2 3 | 4 12 | (+) 1085 | 0.016473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.199341
|
||
|
||
|
||
Printed all double excitations greater than 0.016227
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1779080178 32.0525076361
|
||
2 1.2754977059 34.7080581342
|
||
3 1.4434074774 39.2771154387
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.513860739824167
|
||
@@ 7 2 -197.416271051713409
|
||
@@ 7 3 -197.248361280227527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1481 %
|
||
|
||
Double Excitation Contribution : 2.8519 %
|
||
|
||
||T1||/||T2|| : 5.8365
|
||
|
||
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 | | 0.951458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.049580 |
|
||
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.054056 |
|
||
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.055727 |
|
||
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.046064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.197128
|
||
|
||
Printed all double excitations greater than 0.033775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1606 %
|
||
|
||
Double Excitation Contribution : 1.8394 %
|
||
|
||
||T1||/||T2|| : 7.3052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | 0.964376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.029316 |
|
||
| 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.036024 |
|
||
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.038590 |
|
||
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.027579 |
|
||
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.033600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.198152
|
||
|
||
Printed all double excitations greater than 0.027125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9475 %
|
||
|
||
Double Excitation Contribution : 2.0525 %
|
||
|
||
||T1||/||T2|| : 6.9080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 20 | | 0.971892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 2 1 1 | 20 9 | 308 | -0.034350 |
|
||
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.037614 |
|
||
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.031528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.197937
|
||
|
||
Printed all double excitations greater than 0.028653
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1174864055 30.4083519282
|
||
2 1.2644182610 34.4065711011
|
||
3 1.3933564462 37.9151575993
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.574282352159912
|
||
@@ 7 2 -197.427350496654327
|
||
@@ 7 3 -197.298412311401734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2379 % / 0.5922 %
|
||
|
||
||T1||/||T2|| : 10.9299
|
||
|
||
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 | | 0.960651 |
|
||
| 5 3 | 2 1 | 9 | | -0.219829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.019429 |
|
||
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.026277 |
|
||
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.019726 |
|
||
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.025625 |
|
||
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.019831 |
|
||
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.021845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199168
|
||
|
||
|
||
Printed all double excitations greater than 0.018222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1928 % / 0.4103 %
|
||
|
||
||T1||/||T2|| : 12.8374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | 0.982565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 1 2 1 1 | 19 9 | (-) 307 | -0.017794 |
|
||
| 3 1 5 1 | 2 3 1 3 | 15 13 | (+) 1418 | 0.018228 |
|
||
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.016105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199396
|
||
|
||
|
||
Printed all double excitations greater than 0.015532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2243 % / 0.4340 %
|
||
|
||
||T1||/||T2|| : 12.2842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 20 | | 0.968465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 1 | 1 3 2 3 | 16 13 | (+) 1419 | 0.016473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.199341
|
||
|
||
|
||
Printed all double excitations greater than 0.016227
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1994
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2632665643 34.3752318403
|
||
2 1.2679366866 34.5023123343
|
||
3 1.9549264525 53.1962548003
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.428502193333173
|
||
@@ 8 2 -197.423832070967364
|
||
@@ 8 3 -196.736842305147604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4012 %
|
||
|
||
Double Excitation Contribution : 1.5988 %
|
||
|
||
||T1||/||T2|| : 7.8453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.698706 |
|
||
| 3 6 | 1 1 | 10 | | -0.698705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.026100 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.198395
|
||
|
||
Printed all double excitations greater than 0.025288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3393 %
|
||
|
||
Double Excitation Contribution : 1.6607 %
|
||
|
||
||T1||/||T2|| : 7.6952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.699164 |
|
||
| 3 6 | 1 1 | 10 | | 0.699145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.026369 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026370 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.025821 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.025820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.198332
|
||
|
||
Printed all double excitations greater than 0.025773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 53.1963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8551 %
|
||
|
||
Double Excitation Contribution : 3.1449 %
|
||
|
||
||T1||/||T2|| : 5.5496
|
||
|
||
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 | | -0.693968 |
|
||
| 7 2 | 1 1 | 4 | | 0.694780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.041547 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.041502 |
|
||
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.040665 |
|
||
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.040714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.196830
|
||
|
||
Printed all double excitations greater than 0.035468
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3975
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2244989936 33.3203125797
|
||
2 1.2641673383 34.3997431483
|
||
3 1.9308873387 52.5421172399
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.467269764009814
|
||
@@ 8 2 -197.427601419310975
|
||
@@ 8 3 -196.760881418899970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1839 % / 0.3621 %
|
||
|
||
||T1||/||T2|| : 13.4962
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.699648 |
|
||
| 3 6 | 1 1 | 10 | | 0.699649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008065 |
|
||
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.008065 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004666 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005164 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004666 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005164 |
|
||
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.004911 |
|
||
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.004911 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | -0.003050 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003430 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003050 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003430 |
|
||
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003445 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003445 |
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.007899 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.007899 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.006517 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.007183 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.006517 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.007183 |
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012580 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012580 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.008330 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008354 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008330 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008354 |
|
||
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008114 |
|
||
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006658 |
|
||
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004651 |
|
||
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003998 |
|
||
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004686 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.005494 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006658 |
|
||
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008114 |
|
||
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004686 |
|
||
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003998 |
|
||
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006821 |
|
||
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006821 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.004034 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | 0.003810 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.004034 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.003810 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006427 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005183 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005426 |
|
||
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003716 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003807 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004459 |
|
||
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.008585 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.004405 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.010572 |
|
||
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.007726 |
|
||
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.006683 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.010572 |
|
||
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.008585 |
|
||
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.006683 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011561 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.007726 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005183 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005426 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005226 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006427 |
|
||
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004459 |
|
||
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003716 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.005271 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003081 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.009039 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003686 |
|
||
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011983 |
|
||
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005029 |
|
||
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004435 |
|
||
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006386 |
|
||
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004294 |
|
||
| 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.002978 |
|
||
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005107 |
|
||
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.005974 |
|
||
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.003671 |
|
||
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.003801 |
|
||
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003474 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003226 |
|
||
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003351 |
|
||
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.003133 |
|
||
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003500 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.003151 |
|
||
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005156 |
|
||
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.003944 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.005271 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003081 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.009039 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003686 |
|
||
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011983 |
|
||
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005029 |
|
||
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006386 |
|
||
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004294 |
|
||
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004435 |
|
||
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.005974 |
|
||
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.003671 |
|
||
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003801 |
|
||
| 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.002978 |
|
||
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005107 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003226 |
|
||
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003474 |
|
||
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.003133 |
|
||
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003500 |
|
||
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003351 |
|
||
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.003151 |
|
||
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.003944 |
|
||
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.005494 |
|
||
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004651 |
|
||
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.004379 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.004405 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.006180 |
|
||
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005226 |
|
||
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003051 |
|
||
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.003807 |
|
||
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.004379 |
|
||
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004880 |
|
||
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.008340 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.011560 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.005954 |
|
||
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004880 |
|
||
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.006180 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.005955 |
|
||
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.008340 |
|
||
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.002956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2102 % / 0.4085 %
|
||
|
||
||T1||/||T2|| : 12.6735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | -0.702190 |
|
||
| 3 6 | 1 1 | 10 | | 0.702190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008391 |
|
||
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.008391 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004916 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005609 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.004916 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.005609 |
|
||
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005116 |
|
||
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005116 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | -0.003215 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003696 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003215 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.003696 |
|
||
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003567 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003567 |
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.008324 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.008324 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007046 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.007710 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.007046 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.007710 |
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013120 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.013120 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.009009 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.009069 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.009009 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.009069 |
|
||
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008512 |
|
||
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006958 |
|
||
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004788 |
|
||
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.004268 |
|
||
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.005044 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.005891 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006958 |
|
||
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008512 |
|
||
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.005044 |
|
||
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | -0.004268 |
|
||
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007073 |
|
||
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007073 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.004341 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | 0.004178 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.004341 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.004178 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006673 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005624 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005616 |
|
||
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.004040 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004479 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.004985 |
|
||
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.009284 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.005066 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.012602 |
|
||
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008713 |
|
||
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.005303 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.012602 |
|
||
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.009284 |
|
||
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.005303 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.012590 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.008713 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005624 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005616 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005448 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.006673 |
|
||
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004985 |
|
||
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004040 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.005514 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.009455 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003844 |
|
||
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.012509 |
|
||
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005098 |
|
||
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004370 |
|
||
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.006624 |
|
||
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004370 |
|
||
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.003847 |
|
||
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.006106 |
|
||
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.003731 |
|
||
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.003847 |
|
||
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003513 |
|
||
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003397 |
|
||
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.003169 |
|
||
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003397 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.005084 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.003873 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.006447 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.005051 |
|
||
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.003356 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.005514 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.009455 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003844 |
|
||
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.012508 |
|
||
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005098 |
|
||
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006624 |
|
||
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004369 |
|
||
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004369 |
|
||
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.006106 |
|
||
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.003731 |
|
||
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003847 |
|
||
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.003847 |
|
||
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003513 |
|
||
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003169 |
|
||
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003397 |
|
||
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003397 |
|
||
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.003873 |
|
||
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.005050 |
|
||
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.005891 |
|
||
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.004788 |
|
||
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.004453 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.005066 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008208 |
|
||
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005448 |
|
||
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.004479 |
|
||
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.004453 |
|
||
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004890 |
|
||
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.008739 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.012590 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.005328 |
|
||
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.004890 |
|
||
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.008208 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.005329 |
|
||
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.008739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.199380
|
||
|
||
|
||
Printed all double excitations greater than 0.003146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 52.5421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4079 % / 0.8038 %
|
||
|
||
||T1||/||T2|| : 9.0296
|
||
|
||
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 | | 0.698988 |
|
||
| 7 2 | 1 1 | 4 | | 0.698991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.008159 |
|
||
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.008159 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.006482 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.012708 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.006481 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.012708 |
|
||
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.005204 |
|
||
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005204 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.004404 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.007459 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.004404 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.007459 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | 0.004882 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | 0.004882 |
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.011079 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.011080 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.016032 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.015502 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.016031 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.015501 |
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.013347 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.013347 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.019939 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.021197 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.019940 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.021197 |
|
||
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.007430 |
|
||
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.007811 |
|
||
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | -0.012173 |
|
||
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.010248 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.012319 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.007811 |
|
||
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.007429 |
|
||
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.010248 |
|
||
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | -0.012174 |
|
||
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006271 |
|
||
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.006271 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.008701 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.010747 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.008700 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.010746 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.005994 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005409 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.006541 |
|
||
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.009494 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.007689 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.008373 |
|
||
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.011058 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.009117 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.010413 |
|
||
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.017735 |
|
||
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.020625 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.010413 |
|
||
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.011059 |
|
||
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.020624 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.016762 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.017734 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.005409 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.006541 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005706 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.005994 |
|
||
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.008373 |
|
||
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.009494 |
|
||
| 5 3 2 1 | 1 1 1 2 | 7 3 | (-) 521 | -0.005106 |
|
||
| 1 3 6 1 | 1 1 1 2 | 18 3 | (-) 532 | 0.005926 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.006378 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.010128 |
|
||
| 2 4 5 2 | 2 1 1 1 | 15 7 | (-) 621 | -0.004484 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.004999 |
|
||
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.013062 |
|
||
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005777 |
|
||
| 5 2 3 1 | 5 1 1 2 | 12 3 | (-) 1055 | -0.005106 |
|
||
| 3 2 5 1 | 2 1 2 2 | 17 3 | (-) 1060 | 0.005926 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.006377 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.010128 |
|
||
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.013061 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 8 | (-) 1173 | -0.004484 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.004995 |
|
||
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005777 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1657 | 0.006871 |
|
||
| 7 1 2 1 | 1 5 1 2 | 4 10 | (-) 1647 | 0.007645 |
|
||
| 7 1 2 1 | 1 5 1 3 | 4 15 | (+) 1712 | 0.004550 |
|
||
| 7 1 2 1 | 1 5 1 3 | 4 15 | (-) 1712 | -0.006160 |
|
||
| 6 1 3 1 | 1 5 1 2 | 6 10 | (-) 1649 | 0.006338 |
|
||
| 6 1 3 1 | 2 1 1 3 | 7 11 | (-) 1663 | 0.008959 |
|
||
| 4 1 5 1 | 1 1 2 3 | 9 11 | (-) 1665 | 0.007003 |
|
||
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.012318 |
|
||
| 4 1 5 1 | 1 5 2 3 | 9 15 | (-) 1717 | 0.006338 |
|
||
| 3 1 6 1 | 2 5 1 3 | 11 15 | (-) 1719 | 0.007644 |
|
||
| 2 1 7 1 | 1 4 1 2 | 12 9 | (+) 1642 | 0.004551 |
|
||
| 2 1 7 1 | 1 4 1 2 | 12 9 | (-) 1642 | -0.006160 |
|
||
| 8 2 1 2 | 1 2 1 1 | 1 17 | (-) 1735 | 0.008959 |
|
||
| 6 2 3 2 | 1 1 1 1 | 6 16 | (-) 1727 | 0.006871 |
|
||
| 2 2 7 2 | 1 1 1 1 | 12 16 | (-) 1733 | 0.007003 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.009116 |
|
||
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.005706 |
|
||
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.007689 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.016763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198785
|
||
|
||
|
||
Printed all double excitations greater than 0.004403
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 35
|
||
Number of t2 amplitudes : 2582
|
||
Total number of amplitudes in ccsd : 2617
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.6917687576143976
|
||
Iter. 1: Coupled cluster CCSD energy : -198.6956800337626419
|
||
Iter. 2: Coupled cluster CCSD energy : -198.6992971499917076
|
||
Iter. 3: Coupled cluster CCSD energy : -198.6993296131964257
|
||
Iter. 4: Coupled cluster CCSD energy : -198.6993670947609587
|
||
Iter. 5: Coupled cluster CCSD energy : -198.6993672295435260
|
||
Iter. 6: Coupled cluster CCSD energy : -198.6993661819380463
|
||
Iter. 7: Coupled cluster CCSD energy : -198.6993660525307916
|
||
Iter. 8: Coupled cluster CCSD energy : -198.6993660267050643
|
||
Iter. 9: Coupled cluster CCSD energy : -198.6993660224476912
|
||
|
||
CCSD energy converged to within 0.10D-07 is -198.699366022448
|
||
Final 2-norm of the CC vector function: 1.67699197D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.3338660161
|
||
|
||
Total RSTAR energy: -198.6917687576
|
||
|
||
Total CCSD energy: -198.6993660224
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2617
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.4334553025 39.0063029842
|
||
2 1.4473276209 39.3837879709
|
||
3 1.5355613891 41.7847509366
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.265910719944827
|
||
@@ 1 2 -197.252038401514199
|
||
@@ 1 3 -197.163804633352754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.0063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.7701 %
|
||
|
||
Double Excitation Contribution : 17.2299 %
|
||
|
||
||T1||/||T2|| : 2.1918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.852550 |
|
||
| 6 6 | 1 1 | 32 | | -0.192287 |
|
||
| 7 7 | 1 1 | 34 | | -0.192287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.226370 |
|
||
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.120116 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.226370 |
|
||
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.120116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.181956
|
||
|
||
Printed all double excitations greater than 0.083018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8712 %
|
||
|
||
Double Excitation Contribution : 6.1288 %
|
||
|
||
||T1||/||T2|| : 3.9136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 32 | | -0.676620 |
|
||
| 7 7 | 1 1 | 34 | | 0.676620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.119371 |
|
||
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.083677 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.119371 |
|
||
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.083677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.193774
|
||
|
||
Printed all double excitations greater than 0.049513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.7848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3527 %
|
||
|
||
Double Excitation Contribution : 85.6473 %
|
||
|
||
||T1||/||T2|| : 0.4094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 32 | | -0.258472 |
|
||
| 7 7 | 1 1 | 34 | | 0.258472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.562598 |
|
||
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.291920 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.562598 |
|
||
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.291920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.075770
|
||
|
||
Printed all double excitations greater than 0.185092
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5199
|
||
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 1.3098406919 35.6425783221
|
||
2 1.3991904346 38.0739084982
|
||
3 1.4287436805 38.8780932275
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.389525330512555
|
||
@@ 1 2 -197.300175587868154
|
||
@@ 1 3 -197.270622341953668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5939 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1450 % / 0.2611 %
|
||
|
||
||T1||/||T2|| : 15.6608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.219225 |
|
||
| 3 3 | 1 1 | 18 | | 0.219225 |
|
||
| 5 5 | 1 2 | 26 | | 0.449892 |
|
||
| 6 6 | 1 1 | 32 | | 0.577624 |
|
||
| 7 7 | 1 1 | 34 | | 0.577624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 2 1 2 2 | 27 6 | (-) 357 | 0.002741 |
|
||
| 5 1 5 1 | 2 1 2 3 | 27 11 | (+) 362 | 0.002956 |
|
||
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003956 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.006373 |
|
||
| 5 1 5 1 | 2 2 2 3 | 27 12 | (+) 363 | -0.002762 |
|
||
| 5 1 5 1 | 2 4 2 3 | 27 14 | (+) 365 | 0.002663 |
|
||
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.004717 |
|
||
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | -0.002619 |
|
||
| 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | -0.004040 |
|
||
| 6 1 6 1 | 1 2 1 3 | 32 12 | (-) 508 | 0.003504 |
|
||
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.004717 |
|
||
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | -0.002619 |
|
||
| 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | -0.004040 |
|
||
| 7 1 7 1 | 1 2 1 3 | 34 12 | (-) 573 | 0.003504 |
|
||
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004128 |
|
||
| 5 2 5 2 | 2 1 2 1 | 27 16 | (+) 367 | -0.004885 |
|
||
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | 0.004240 |
|
||
| 6 2 6 2 | 1 1 1 1 | 32 16 | (+) 512 | -0.002984 |
|
||
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004559 |
|
||
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003469 |
|
||
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007059 |
|
||
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003238 |
|
||
| 5 3 5 3 | 2 1 2 1 | 27 18 | (+) 369 | -0.004885 |
|
||
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | 0.004240 |
|
||
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007059 |
|
||
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003238 |
|
||
| 7 3 7 3 | 1 1 1 1 | 34 18 | (+) 579 | -0.002984 |
|
||
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004559 |
|
||
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003469 |
|
||
| 5 5 5 5 | 3 1 2 2 | 28 26 | (-) 404 | 0.002874 |
|
||
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.004131 |
|
||
| 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.006899 |
|
||
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | -0.003342 |
|
||
| 6 5 6 5 | 1 3 1 2 | 32 28 | (-) 524 | -0.004267 |
|
||
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.004131 |
|
||
| 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.006899 |
|
||
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | -0.003342 |
|
||
| 7 5 7 5 | 1 3 1 2 | 34 28 | (-) 589 | -0.004267 |
|
||
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012333 |
|
||
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003396 |
|
||
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.010880 |
|
||
| 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.005710 |
|
||
| 5 2 6 1 | 1 2 1 3 | 17 6 | (+) 772 | -0.003385 |
|
||
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | -0.003363 |
|
||
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004009 |
|
||
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.002857 |
|
||
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.002752 |
|
||
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.002857 |
|
||
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | -0.002752 |
|
||
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.003472 |
|
||
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.003472 |
|
||
| 5 5 6 6 | 3 1 1 1 | 19 17 | (-) 818 | 0.002629 |
|
||
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003737 |
|
||
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | 0.003737 |
|
||
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003396 |
|
||
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.010880 |
|
||
| 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.005710 |
|
||
| 5 3 7 1 | 1 2 1 3 | 18 6 | (+) 1065 | -0.003385 |
|
||
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | -0.003363 |
|
||
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.002857 |
|
||
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | -0.002752 |
|
||
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004009 |
|
||
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.002857 |
|
||
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.002752 |
|
||
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.003472 |
|
||
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.003472 |
|
||
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | -0.003737 |
|
||
| 5 5 7 7 | 3 1 1 1 | 20 18 | (-) 1114 | 0.002629 |
|
||
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003737 |
|
||
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.004203 |
|
||
| 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002781 |
|
||
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.004203 |
|
||
| 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002781 |
|
||
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.006990 |
|
||
| 5 5 1 1 | 2 1 3 2 | 14 7 | (+) 1371 | -0.004102 |
|
||
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | -0.007505 |
|
||
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.011695 |
|
||
| 5 5 1 1 | 3 1 3 3 | 15 13 | (-) 1391 | 0.002619 |
|
||
| 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.004304 |
|
||
| 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.002914 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009238 |
|
||
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006112 |
|
||
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.009921 |
|
||
| 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.004304 |
|
||
| 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.002914 |
|
||
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009238 |
|
||
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006112 |
|
||
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.009921 |
|
||
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | -0.003014 |
|
||
| 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.006737 |
|
||
| 1 5 5 1 | 1 2 2 3 | 28 14 | (-) 1665 | -0.003282 |
|
||
| 1 5 5 1 | 2 2 2 3 | 29 14 | (-) 1693 | 0.004216 |
|
||
| 2 5 6 1 | 1 1 1 2 | 33 7 | (-) 1808 | -0.006263 |
|
||
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | 0.007397 |
|
||
| 3 5 7 1 | 1 1 1 2 | 35 7 | (-) 1875 | -0.006263 |
|
||
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | 0.007397 |
|
||
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006709 |
|
||
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.004304 |
|
||
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.008886 |
|
||
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.004734 |
|
||
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.006920 |
|
||
| 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.003785 |
|
||
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.004304 |
|
||
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.006920 |
|
||
| 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.003785 |
|
||
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.008886 |
|
||
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.004734 |
|
||
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.002643 |
|
||
| 2 6 5 1 | 2 1 2 3 | 17 5 | (-) 2080 | 0.002729 |
|
||
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002926 |
|
||
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002926 |
|
||
| 1 5 6 2 | 2 1 1 1 | 19 7 | (-) 2117 | -0.003507 |
|
||
| 1 5 6 2 | 3 1 1 1 | 20 7 | (-) 2136 | -0.003924 |
|
||
| 4 5 7 2 | 1 1 1 1 | 23 7 | (-) 2199 | 0.003924 |
|
||
| 3 7 5 1 | 2 1 2 3 | 17 5 | (-) 2356 | 0.002729 |
|
||
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002926 |
|
||
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002926 |
|
||
| 4 5 6 3 | 1 1 1 1 | 18 8 | (-) 2376 | 0.003924 |
|
||
| 1 5 7 3 | 2 1 1 1 | 20 8 | (-) 2413 | -0.003507 |
|
||
| 1 5 7 3 | 3 1 1 1 | 21 8 | (-) 2433 | 0.003924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.199594
|
||
|
||
|
||
Printed all double excitations greater than 0.002549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1211 % / 0.3817 %
|
||
|
||
||T1||/||T2|| : 14.0675
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 32 | | 0.679937 |
|
||
| 7 7 | 1 1 | 34 | | -0.679937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.018627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.199497
|
||
|
||
|
||
Printed all double excitations greater than 0.014181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.8781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1897 % / 0.8199 %
|
||
|
||
||T1||/||T2|| : 9.9021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.845909 |
|
||
| 5 5 | 2 2 | 27 | | -0.202101 |
|
||
| 6 6 | 1 1 | 32 | | -0.317111 |
|
||
| 7 7 | 1 1 | 34 | | -0.317111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.024817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.198988
|
||
|
||
|
||
Printed all double excitations greater than 0.020096
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
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 0.6952965959 18.9199828101
|
||
2 1.2686800267 34.5225396469
|
||
3 1.7303525796 47.0852888628
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.004069426576109
|
||
@@ 2 2 -197.430685995714413
|
||
@@ 2 3 -196.969013442825002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7672 %
|
||
|
||
Double Excitation Contribution : 2.2328 %
|
||
|
||
||T1||/||T2|| : 6.6172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.968936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.032795 |
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.036575 |
|
||
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.036823 |
|
||
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.039241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.197755
|
||
|
||
Printed all double excitations greater than 0.029885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3691 %
|
||
|
||
Double Excitation Contribution : 3.6309 %
|
||
|
||
||T1||/||T2|| : 5.1518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 18 | | 0.958395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.038444 |
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.050497 |
|
||
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.043128 |
|
||
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.072444 |
|
||
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.053865 |
|
||
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.040073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.196336
|
||
|
||
Printed all double excitations greater than 0.038110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7172 %
|
||
|
||
Double Excitation Contribution : 2.2828 %
|
||
|
||
||T1||/||T2|| : 6.5426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.979185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.040347 |
|
||
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.049538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.197704
|
||
|
||
Printed all double excitations greater than 0.030218
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
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 0.6264187867 17.0457222826
|
||
2 1.2334568726 33.5640688656
|
||
3 1.6989583453 46.2310082919
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.072947235698877
|
||
@@ 2 2 -197.465909149890791
|
||
@@ 2 3 -197.000407677101407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1650 % / 0.5225 %
|
||
|
||
||T1||/||T2|| : 12.0190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.967791 |
|
||
| 5 6 | 2 1 | 18 | | -0.228463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.023546 |
|
||
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199311
|
||
|
||
|
||
Printed all double excitations greater than 0.016583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2319 % / 0.8340 %
|
||
|
||
||T1||/||T2|| : 9.6344
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.216304 |
|
||
| 5 6 | 2 1 | 18 | | 0.959239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.021314 |
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.022968 |
|
||
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.021802 |
|
||
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.021693 |
|
||
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.020808 |
|
||
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.028663 |
|
||
| 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.020679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198931
|
||
|
||
|
||
Printed all double excitations greater than 0.020648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.2310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1406 % / 0.5055 %
|
||
|
||
||T1||/||T2|| : 12.4006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.962692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.022174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.199353
|
||
|
||
|
||
Printed all double excitations greater than 0.016076
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
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 0.6952965959 18.9199828101
|
||
2 1.2686800267 34.5225396469
|
||
3 1.7303525796 47.0852888628
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.004069426576109
|
||
@@ 3 2 -197.430685995714384
|
||
@@ 3 3 -196.969013442825002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7672 %
|
||
|
||
Double Excitation Contribution : 2.2328 %
|
||
|
||
||T1||/||T2|| : 6.6172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.968936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.036575 |
|
||
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.032795 |
|
||
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.036823 |
|
||
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.039241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.197755
|
||
|
||
Printed all double excitations greater than 0.029885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3691 %
|
||
|
||
Double Excitation Contribution : 3.6309 %
|
||
|
||
||T1||/||T2|| : 5.1518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 19 | | 0.958395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.053865 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.043128 |
|
||
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.072444 |
|
||
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.038444 |
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.050497 |
|
||
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.040073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.196336
|
||
|
||
Printed all double excitations greater than 0.038110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7172 %
|
||
|
||
Double Excitation Contribution : 2.2828 %
|
||
|
||
||T1||/||T2|| : 6.5426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.979185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.040347 |
|
||
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.049538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.197704
|
||
|
||
Printed all double excitations greater than 0.030218
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
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 0.6264187867 17.0457222826
|
||
2 1.2334568726 33.5640688656
|
||
3 1.6989583453 46.2310082919
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.072947235698877
|
||
@@ 3 2 -197.465909149890791
|
||
@@ 3 3 -197.000407677101407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1650 % / 0.5225 %
|
||
|
||
||T1||/||T2|| : 12.0190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.967791 |
|
||
| 5 7 | 2 1 | 19 | | -0.228463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020094 |
|
||
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.023546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199311
|
||
|
||
|
||
Printed all double excitations greater than 0.016583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2319 % / 0.8340 %
|
||
|
||
||T1||/||T2|| : 9.6344
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.216304 |
|
||
| 5 7 | 2 1 | 19 | | 0.959239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.028663 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.021802 |
|
||
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.021693 |
|
||
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.021314 |
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.022968 |
|
||
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.020808 |
|
||
| 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.020679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198931
|
||
|
||
|
||
Printed all double excitations greater than 0.020648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.2310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1406 % / 0.5055 %
|
||
|
||
||T1||/||T2|| : 12.4006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.962692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.022174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.199353
|
||
|
||
|
||
Printed all double excitations greater than 0.016076
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1994
|
||
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 1.4429152118 39.2637202095
|
||
2 1.4473276496 39.3837887510
|
||
3 1.5355613438 41.7847497052
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.256450810690183
|
||
@@ 4 2 -197.252038372844737
|
||
@@ 4 3 -197.163804678608585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1773 %
|
||
|
||
Double Excitation Contribution : 1.8227 %
|
||
|
||
||T1||/||T2|| : 7.3391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.687260 |
|
||
| 7 6 | 1 1 | 10 | | -0.687260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011402 |
|
||
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005581 |
|
||
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005775 |
|
||
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009926 |
|
||
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009926 |
|
||
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005647 |
|
||
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005647 |
|
||
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006475 |
|
||
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006475 |
|
||
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011402 |
|
||
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009926 |
|
||
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009926 |
|
||
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.012735 |
|
||
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011711 |
|
||
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011711 |
|
||
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005581 |
|
||
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005775 |
|
||
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005647 |
|
||
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005647 |
|
||
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006475 |
|
||
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006475 |
|
||
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011711 |
|
||
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.012735 |
|
||
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011711 |
|
||
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007635 |
|
||
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.005546 |
|
||
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007635 |
|
||
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007527 |
|
||
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.005546 |
|
||
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007635 |
|
||
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007635 |
|
||
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007527 |
|
||
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007527 |
|
||
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007527 |
|
||
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006294 |
|
||
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006294 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006858 |
|
||
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006858 |
|
||
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007716 |
|
||
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.010314 |
|
||
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.011870 |
|
||
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013553 |
|
||
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006294 |
|
||
| 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | 0.005618 |
|
||
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006586 |
|
||
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.018458 |
|
||
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007716 |
|
||
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.010314 |
|
||
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.011870 |
|
||
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.013868 |
|
||
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023253 |
|
||
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006294 |
|
||
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023253 |
|
||
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.013868 |
|
||
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007716 |
|
||
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.018458 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023253 |
|
||
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023253 |
|
||
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013553 |
|
||
| 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | -0.005618 |
|
||
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006586 |
|
||
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007716 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.007122 |
|
||
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007155 |
|
||
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007425 |
|
||
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007425 |
|
||
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.006755 |
|
||
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006328 |
|
||
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006328 |
|
||
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.007122 |
|
||
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007155 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007425 |
|
||
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006328 |
|
||
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.006755 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007425 |
|
||
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006328 |
|
||
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.007470 |
|
||
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.007470 |
|
||
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.007470 |
|
||
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.007470 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.009246 |
|
||
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012387 |
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.015151 |
|
||
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.023190 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.014890 |
|
||
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013496 |
|
||
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.018329 |
|
||
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012387 |
|
||
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009375 |
|
||
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006406 |
|
||
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013496 |
|
||
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.009246 |
|
||
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.022610 |
|
||
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.011229 |
|
||
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.014890 |
|
||
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013496 |
|
||
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.022610 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.015151 |
|
||
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009375 |
|
||
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006406 |
|
||
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013496 |
|
||
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.011229 |
|
||
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.018329 |
|
||
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.023190 |
|
||
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.007170 |
|
||
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.005948 |
|
||
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.009260 |
|
||
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.007170 |
|
||
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.008833 |
|
||
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.006525 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.019784 |
|
||
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.016370 |
|
||
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.008833 |
|
||
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.008365 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.019784 |
|
||
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.016370 |
|
||
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.009260 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.005948 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.008365 |
|
||
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.008833 |
|
||
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.006525 |
|
||
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.008833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.198169
|
||
|
||
Printed all double excitations greater than 0.005400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9818 %
|
||
|
||
Double Excitation Contribution : 9.0182 %
|
||
|
||
||T1||/||T2|| : 3.1763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.666125 |
|
||
| 7 6 | 1 1 | 10 | | 0.666125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.235039 |
|
||
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | -0.082379 |
|
||
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.082379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.190769
|
||
|
||
Printed all double excitations greater than 0.060061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.7847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.6504 %
|
||
|
||
Double Excitation Contribution : 91.3496 %
|
||
|
||
||T1||/||T2|| : 0.3077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.200662 |
|
||
| 7 6 | 1 1 | 10 | | 0.200662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.873547 |
|
||
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.226633 |
|
||
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.226633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.058823
|
||
|
||
Printed all double excitations greater than 0.191154
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3975
|
||
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 1.3991908578 38.0739200155
|
||
2 1.4323790256 38.9770160005
|
||
3 1.5003873554 40.8276167903
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.300175164617315
|
||
@@ 4 2 -197.266986996826603
|
||
@@ 4 3 -197.198978667092859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1211 % / 0.3817 %
|
||
|
||
||T1||/||T2|| : 14.0675
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.679937 |
|
||
| 7 6 | 1 1 | 10 | | 0.679937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005473 |
|
||
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.003797 |
|
||
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.004195 |
|
||
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.006010 |
|
||
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.002920 |
|
||
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006225 |
|
||
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004951 |
|
||
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004699 |
|
||
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004384 |
|
||
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002846 |
|
||
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003259 |
|
||
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005473 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004699 |
|
||
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004384 |
|
||
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004951 |
|
||
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007043 |
|
||
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.002999 |
|
||
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003961 |
|
||
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005753 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.003797 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.004195 |
|
||
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.006010 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.002920 |
|
||
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006225 |
|
||
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002846 |
|
||
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003259 |
|
||
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005753 |
|
||
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007043 |
|
||
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.002999 |
|
||
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003961 |
|
||
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003730 |
|
||
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003730 |
|
||
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.003700 |
|
||
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.004051 |
|
||
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.003700 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.003960 |
|
||
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003628 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004133 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003628 |
|
||
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004133 |
|
||
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.003960 |
|
||
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003525 |
|
||
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005215 |
|
||
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006064 |
|
||
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006709 |
|
||
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003107 |
|
||
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003092 |
|
||
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003414 |
|
||
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009271 |
|
||
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005157 |
|
||
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003810 |
|
||
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003525 |
|
||
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005215 |
|
||
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006064 |
|
||
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007553 |
|
||
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006152 |
|
||
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011376 |
|
||
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003107 |
|
||
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.007251 |
|
||
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007553 |
|
||
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006152 |
|
||
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009271 |
|
||
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005157 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.007251 |
|
||
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011376 |
|
||
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006709 |
|
||
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003092 |
|
||
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003414 |
|
||
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003810 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.004245 |
|
||
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003463 |
|
||
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003645 |
|
||
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003155 |
|
||
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.004245 |
|
||
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003463 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003645 |
|
||
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003155 |
|
||
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003642 |
|
||
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003208 |
|
||
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003642 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004194 |
|
||
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006018 |
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.007869 |
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.006825 |
|
||
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009361 |
|
||
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010937 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003583 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.006993 |
|
||
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003984 |
|
||
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007677 |
|
||
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006018 |
|
||
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.004278 |
|
||
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003082 |
|
||
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006642 |
|
||
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004194 |
|
||
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011338 |
|
||
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005459 |
|
||
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003583 |
|
||
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.006993 |
|
||
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006642 |
|
||
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011338 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.007869 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.006825 |
|
||
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.004278 |
|
||
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003082 |
|
||
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003984 |
|
||
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005459 |
|
||
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007677 |
|
||
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009361 |
|
||
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010937 |
|
||
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003038 |
|
||
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003598 |
|
||
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003038 |
|
||
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003935 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.008547 |
|
||
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006362 |
|
||
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.004651 |
|
||
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003619 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.008547 |
|
||
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006362 |
|
||
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003598 |
|
||
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003935 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003619 |
|
||
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.004651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
|
||
Printed all single excitations greater than 0.199497
|
||
|
||
|
||
Printed all double excitations greater than 0.002836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1552 % / 4.1736 %
|
||
|
||
||T1||/||T2|| : 4.7012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.679164 |
|
||
| 7 6 | 1 1 | 10 | | -0.679164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.172360 |
|
||
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.055866 |
|
||
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.055866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.195623
|
||
|
||
|
||
Printed all double excitations greater than 0.041611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.8276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.2957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2572 % / 55.4471 %
|
||
|
||
||T1||/||T2|| : 0.8917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.454620 |
|
||
| 7 6 | 1 1 | 10 | | -0.454620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.685413 |
|
||
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.174490 |
|
||
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.174490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.133110
|
||
|
||
|
||
Printed all double excitations greater than 0.149271
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2523
|
||
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 1.1781377574 32.0587591701
|
||
2 1.2664970022 34.4631365280
|
||
3 1.3801674624 37.5562670936
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.521228265003401
|
||
@@ 5 2 -197.432869020235586
|
||
@@ 5 3 -197.319198560042082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3964 %
|
||
|
||
Double Excitation Contribution : 2.6036 %
|
||
|
||
||T1||/||T2|| : 6.1163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.941570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.042634 |
|
||
| 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.038248 |
|
||
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.070270 |
|
||
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.039430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
Printed all single excitations greater than 0.197379
|
||
|
||
Printed all double excitations greater than 0.032271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9925 %
|
||
|
||
Double Excitation Contribution : 2.0075 %
|
||
|
||
||T1||/||T2|| : 6.9867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | -0.697434 |
|
||
| 3 7 | 1 1 | 35 | | 0.697434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.044200 |
|
||
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.044200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.197982
|
||
|
||
Printed all double excitations greater than 0.028337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3653 %
|
||
|
||
Double Excitation Contribution : 2.6347 %
|
||
|
||
||T1||/||T2|| : 6.0791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | 0.645859 |
|
||
| 3 7 | 1 1 | 35 | | 0.645859 |
|
||
| 5 1 | 1 3 | 13 | | -0.248866 |
|
||
| 5 1 | 2 3 | 14 | | -0.225666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042768 |
|
||
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.042768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.197348
|
||
|
||
Printed all double excitations greater than 0.032463
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5010
|
||
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 1.0719260160 29.1685906653
|
||
2 1.1656183284 31.7180881754
|
||
3 1.2227103889 33.2716421689
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.627440006475410
|
||
@@ 5 2 -197.533747694080716
|
||
@@ 5 3 -197.476655633582567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1656 % / 0.4860 %
|
||
|
||
||T1||/||T2|| : 12.3473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.965714 |
|
||
| 5 1 | 2 3 | 14 | | -0.227390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199347
|
||
|
||
|
||
Printed all double excitations greater than 0.016145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5196 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1435 % / 0.3369 %
|
||
|
||
||T1||/||T2|| : 14.3930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | 0.686944 |
|
||
| 3 7 | 1 1 | 35 | | 0.686944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014271 |
|
||
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.014271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.199519
|
||
|
||
|
||
Printed all double excitations greater than 0.013862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1543 % / 0.4404 %
|
||
|
||
||T1||/||T2|| : 12.9281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | -0.698866 |
|
||
| 3 7 | 1 1 | 35 | | 0.698866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.015468 |
|
||
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015451 |
|
||
| 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | 0.015468 |
|
||
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199404
|
||
|
||
|
||
Printed all double excitations greater than 0.015424
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
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 1.1698777952 31.8339941630
|
||
2 1.2703973620 34.5692707154
|
||
3 1.4393818337 39.1675721019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.529488227282229
|
||
@@ 6 2 -197.428968660493837
|
||
@@ 6 3 -197.259984188738798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6310 %
|
||
|
||
Double Excitation Contribution : 4.3690 %
|
||
|
||
||T1||/||T2|| : 4.6785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | -0.212870 |
|
||
| 5 2 | 1 1 | 7 | | 0.935133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.062043 |
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.057124 |
|
||
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.062959 |
|
||
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.081044 |
|
||
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.052358 |
|
||
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.042004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195582
|
||
|
||
Printed all double excitations greater than 0.041804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4082 %
|
||
|
||
Double Excitation Contribution : 2.5918 %
|
||
|
||
||T1||/||T2|| : 6.1306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | 0.952673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.051747 |
|
||
| 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.033955 |
|
||
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.041047 |
|
||
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.045462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.197391
|
||
|
||
Printed all double excitations greater than 0.032198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1955 %
|
||
|
||
Double Excitation Contribution : 2.8045 %
|
||
|
||
||T1||/||T2|| : 5.8870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 19 | | 0.966933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.045949 |
|
||
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.033619 |
|
||
| 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.035339 |
|
||
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.041980 |
|
||
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.041750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.197176
|
||
|
||
Printed all double excitations greater than 0.033493
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
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 1.1125629565 30.2743780658
|
||
2 1.2588970881 34.2563323455
|
||
3 1.3899870537 37.8234717652
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.586803065995753
|
||
@@ 6 2 -197.440468934334433
|
||
@@ 6 3 -197.309378968742578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9682 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1935 % / 0.8383 %
|
||
|
||
||T1||/||T2|| : 9.7937
|
||
|
||
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 | | 0.956522 |
|
||
| 5 2 | 2 1 | 8 | | -0.223757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.025582 |
|
||
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.031411 |
|
||
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.023706 |
|
||
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.035074 |
|
||
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198966
|
||
|
||
|
||
Printed all double excitations greater than 0.020316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1734 % / 0.5915 %
|
||
|
||
||T1||/||T2|| : 11.3904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | 0.980351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.022436 |
|
||
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.020231 |
|
||
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199234
|
||
|
||
|
||
Printed all double excitations greater than 0.017491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2122 % / 0.5998 %
|
||
|
||
||T1||/||T2|| : 11.0524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 19 | | 0.966277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.025175 |
|
||
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.018917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.199186
|
||
|
||
|
||
Printed all double excitations greater than 0.018022
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
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 1.1698777952 31.8339941630
|
||
2 1.2703973620 34.5692707154
|
||
3 1.4393818337 39.1675721019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.529488227282229
|
||
@@ 7 2 -197.428968660493837
|
||
@@ 7 3 -197.259984188738798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6310 %
|
||
|
||
Double Excitation Contribution : 4.3690 %
|
||
|
||
||T1||/||T2|| : 4.6785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | -0.212870 |
|
||
| 5 3 | 1 1 | 8 | | 0.935133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.062043 |
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.057124 |
|
||
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.062959 |
|
||
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.081044 |
|
||
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.052358 |
|
||
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.042004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195582
|
||
|
||
Printed all double excitations greater than 0.041804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4082 %
|
||
|
||
Double Excitation Contribution : 2.5918 %
|
||
|
||
||T1||/||T2|| : 6.1306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | 0.952673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.051747 |
|
||
| 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.033955 |
|
||
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.041047 |
|
||
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.045462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.197391
|
||
|
||
Printed all double excitations greater than 0.032198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1955 %
|
||
|
||
Double Excitation Contribution : 2.8045 %
|
||
|
||
||T1||/||T2|| : 5.8870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 20 | | 0.966933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.045949 |
|
||
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.033619 |
|
||
| 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.035339 |
|
||
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.041980 |
|
||
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.041750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.197176
|
||
|
||
Printed all double excitations greater than 0.033493
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
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 1.1125629565 30.2743780658
|
||
2 1.2588970881 34.2563323455
|
||
3 1.3899870537 37.8234717652
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.586803065995753
|
||
@@ 7 2 -197.440468934334433
|
||
@@ 7 3 -197.309378968742550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9682 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1935 % / 0.8383 %
|
||
|
||
||T1||/||T2|| : 9.7937
|
||
|
||
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 | | 0.956522 |
|
||
| 5 3 | 2 1 | 9 | | -0.223757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.025582 |
|
||
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.031411 |
|
||
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.023706 |
|
||
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.035074 |
|
||
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198966
|
||
|
||
|
||
Printed all double excitations greater than 0.020316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1734 % / 0.5915 %
|
||
|
||
||T1||/||T2|| : 11.3904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | 0.980351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.022436 |
|
||
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018544 |
|
||
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.020231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199234
|
||
|
||
|
||
Printed all double excitations greater than 0.017491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2122 % / 0.5998 %
|
||
|
||
||T1||/||T2|| : 11.0524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 20 | | 0.966277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.025175 |
|
||
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.018917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.199186
|
||
|
||
|
||
Printed all double excitations greater than 0.018022
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1994
|
||
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 1.2614393318 34.3255103163
|
||
2 1.2664970022 34.4631365288
|
||
3 1.8496364250 50.3311674100
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.437926690604542
|
||
@@ 8 2 -197.432869020203157
|
||
@@ 8 3 -196.849729597425323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0689 %
|
||
|
||
Double Excitation Contribution : 1.9311 %
|
||
|
||
||T1||/||T2|| : 7.1263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.697047 |
|
||
| 3 6 | 1 1 | 10 | | -0.697047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.017135 |
|
||
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017135 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.010504 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.010504 |
|
||
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.010615 |
|
||
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010615 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.007823 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.007823 |
|
||
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.007147 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007147 |
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.016777 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.016777 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.017568 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.017568 |
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.025343 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.025343 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.016872 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.016872 |
|
||
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016633 |
|
||
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.012810 |
|
||
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.006501 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.012810 |
|
||
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016633 |
|
||
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.006501 |
|
||
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013213 |
|
||
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013213 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.005968 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.005968 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.012425 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010357 |
|
||
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.007518 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.008986 |
|
||
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.006922 |
|
||
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.021434 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.023362 |
|
||
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.007948 |
|
||
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.006556 |
|
||
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.006922 |
|
||
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.012299 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.023362 |
|
||
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.021434 |
|
||
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.007948 |
|
||
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.012299 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.006556 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.010357 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012425 |
|
||
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.008986 |
|
||
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007518 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.007812 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.015887 |
|
||
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.008411 |
|
||
| 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006086 |
|
||
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.008886 |
|
||
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011486 |
|
||
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009808 |
|
||
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.005835 |
|
||
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009808 |
|
||
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011789 |
|
||
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.010751 |
|
||
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011789 |
|
||
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007196 |
|
||
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.006466 |
|
||
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.007577 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007806 |
|
||
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006220 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007806 |
|
||
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006220 |
|
||
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.006907 |
|
||
| 5 5 2 7 | 3 1 1 1 | 9 18 | 868 | 0.005566 |
|
||
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007823 |
|
||
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008211 |
|
||
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007823 |
|
||
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.009000 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.008820 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.008868 |
|
||
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.009000 |
|
||
| 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.006666 |
|
||
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006424 |
|
||
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006666 |
|
||
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006424 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.007812 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.015887 |
|
||
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | 0.008886 |
|
||
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | 0.008411 |
|
||
| 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | 0.006086 |
|
||
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011486 |
|
||
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005835 |
|
||
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009808 |
|
||
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009808 |
|
||
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.010751 |
|
||
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011789 |
|
||
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011789 |
|
||
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007196 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007806 |
|
||
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006220 |
|
||
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.006466 |
|
||
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007577 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007806 |
|
||
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006220 |
|
||
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.006907 |
|
||
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008211 |
|
||
| 5 5 3 6 | 1 3 1 1 | 8 19 | 1419 | -0.005566 |
|
||
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007823 |
|
||
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007823 |
|
||
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.006666 |
|
||
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.008820 |
|
||
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.008868 |
|
||
| 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.006666 |
|
||
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006424 |
|
||
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.009000 |
|
||
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009000 |
|
||
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006424 |
|
||
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.010275 |
|
||
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.006756 |
|
||
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006922 |
|
||
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006623 |
|
||
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.005886 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015022 |
|
||
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.007948 |
|
||
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010275 |
|
||
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.016951 |
|
||
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.020875 |
|
||
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.006922 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015131 |
|
||
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.016951 |
|
||
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015022 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.015131 |
|
||
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.020875 |
|
||
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006756 |
|
||
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006623 |
|
||
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005886 |
|
||
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.198060
|
||
|
||
Printed all double excitations greater than 0.005559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9925 %
|
||
|
||
Double Excitation Contribution : 2.0075 %
|
||
|
||
||T1||/||T2|| : 6.9867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.697434 |
|
||
| 3 6 | 1 1 | 10 | | 0.697434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.028364 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.028364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.197982
|
||
|
||
Printed all double excitations greater than 0.028337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 50.3312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5105 %
|
||
|
||
Double Excitation Contribution : 96.4895 %
|
||
|
||
||T1||/||T2|| : 0.1907
|
||
|
||
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 | | 0.131559 |
|
||
| 7 2 | 1 1 | 4 | | -0.131559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.639789 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.639787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9237
|
||
|
||
Printed all single excitations greater than 0.037472
|
||
|
||
Printed all double excitations greater than 0.196458
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3975
|
||
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 1.2227106489 33.2716492457
|
||
2 1.2613374091 34.3227368584
|
||
3 1.8547263461 50.4696712074
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.476655373517104
|
||
@@ 8 2 -197.438028613310621
|
||
@@ 8 3 -196.844639676370491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1543 % / 0.4404 %
|
||
|
||
||T1||/||T2|| : 12.9281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.698867 |
|
||
| 3 6 | 1 1 | 10 | | 0.698867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008373 |
|
||
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.008373 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004105 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.004798 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004105 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.004798 |
|
||
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005160 |
|
||
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005160 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003674 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003674 |
|
||
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003547 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003547 |
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.008188 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.008188 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.006692 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.008191 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.006692 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.008191 |
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012522 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012522 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007316 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.007613 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007316 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007613 |
|
||
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008056 |
|
||
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.005923 |
|
||
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003412 |
|
||
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003370 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.003571 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.005923 |
|
||
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008056 |
|
||
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003370 |
|
||
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006607 |
|
||
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006607 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003228 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003228 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006154 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004562 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005027 |
|
||
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003262 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003438 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004271 |
|
||
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007278 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.003414 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.011183 |
|
||
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.007339 |
|
||
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.004816 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011183 |
|
||
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.007278 |
|
||
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.004816 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.009868 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.007339 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004562 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005027 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004850 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006154 |
|
||
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004271 |
|
||
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003262 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004546 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004080 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.009218 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.007150 |
|
||
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.003781 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003367 |
|
||
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010878 |
|
||
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.004012 |
|
||
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005577 |
|
||
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004908 |
|
||
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005584 |
|
||
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004615 |
|
||
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005845 |
|
||
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.008509 |
|
||
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.003829 |
|
||
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004071 |
|
||
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003537 |
|
||
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003772 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003905 |
|
||
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003143 |
|
||
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003369 |
|
||
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003651 |
|
||
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004019 |
|
||
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003949 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.004290 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004233 |
|
||
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005275 |
|
||
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004481 |
|
||
| 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003273 |
|
||
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003210 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.004546 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004080 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.009218 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003367 |
|
||
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010878 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.007150 |
|
||
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004012 |
|
||
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.003781 |
|
||
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005577 |
|
||
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005584 |
|
||
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004615 |
|
||
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004908 |
|
||
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.008509 |
|
||
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.003829 |
|
||
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004071 |
|
||
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005845 |
|
||
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003537 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003905 |
|
||
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003143 |
|
||
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003772 |
|
||
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003369 |
|
||
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004019 |
|
||
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003949 |
|
||
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003651 |
|
||
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.004290 |
|
||
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004233 |
|
||
| 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003273 |
|
||
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004481 |
|
||
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003210 |
|
||
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003571 |
|
||
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003412 |
|
||
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005392 |
|
||
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003288 |
|
||
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003464 |
|
||
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003484 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003414 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.007778 |
|
||
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004850 |
|
||
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003970 |
|
||
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.003438 |
|
||
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.005392 |
|
||
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004697 |
|
||
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011634 |
|
||
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003464 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.009868 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.007116 |
|
||
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004697 |
|
||
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.007778 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007116 |
|
||
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011634 |
|
||
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.003288 |
|
||
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003484 |
|
||
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199404
|
||
|
||
|
||
Printed all double excitations greater than 0.003085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3017 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1894 % / 0.5089 %
|
||
|
||
||T1||/||T2|| : 11.9248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | -0.701272 |
|
||
| 3 6 | 1 1 | 10 | | 0.701272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008483 |
|
||
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.008483 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004499 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005242 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.004499 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.005242 |
|
||
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005211 |
|
||
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005211 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003990 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.003990 |
|
||
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003643 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003643 |
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.008526 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.008526 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.006988 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.008806 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.006988 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.008806 |
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012870 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.012870 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007918 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008335 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.007918 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.008335 |
|
||
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008519 |
|
||
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006210 |
|
||
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003355 |
|
||
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.003626 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.003768 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006210 |
|
||
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008519 |
|
||
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003626 |
|
||
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007011 |
|
||
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007011 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003549 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003549 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006315 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.004968 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.004938 |
|
||
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003531 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004197 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.004927 |
|
||
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003498 |
|
||
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007728 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.004259 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.013885 |
|
||
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.004001 |
|
||
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008179 |
|
||
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003498 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.013885 |
|
||
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.007728 |
|
||
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.004001 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010909 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.008179 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004968 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.004938 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005019 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.006315 |
|
||
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004927 |
|
||
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003531 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004480 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004121 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.009550 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.005579 |
|
||
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | 0.003446 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003365 |
|
||
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011097 |
|
||
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | 0.003391 |
|
||
| 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | -0.003569 |
|
||
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005803 |
|
||
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004877 |
|
||
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005715 |
|
||
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004877 |
|
||
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004284 |
|
||
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.009368 |
|
||
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.004032 |
|
||
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004284 |
|
||
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003579 |
|
||
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003890 |
|
||
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003835 |
|
||
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.003821 |
|
||
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003835 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.008643 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.008174 |
|
||
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | -0.004730 |
|
||
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.004569 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.009800 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.008218 |
|
||
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.005206 |
|
||
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.004337 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.004480 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | 0.004121 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.009550 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003365 |
|
||
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.011097 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.005579 |
|
||
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.003391 |
|
||
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.003446 |
|
||
| 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | 0.003569 |
|
||
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005803 |
|
||
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005715 |
|
||
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004877 |
|
||
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004877 |
|
||
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009368 |
|
||
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004032 |
|
||
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004284 |
|
||
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004284 |
|
||
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003579 |
|
||
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003890 |
|
||
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003821 |
|
||
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003835 |
|
||
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003835 |
|
||
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.008174 |
|
||
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.008218 |
|
||
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.004569 |
|
||
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.004337 |
|
||
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.003768 |
|
||
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003355 |
|
||
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005484 |
|
||
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003498 |
|
||
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003528 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.004259 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.010684 |
|
||
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005019 |
|
||
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004001 |
|
||
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.004197 |
|
||
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.005484 |
|
||
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004528 |
|
||
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012199 |
|
||
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003498 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010909 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.006185 |
|
||
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.004528 |
|
||
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.010684 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.006185 |
|
||
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012199 |
|
||
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003528 |
|
||
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199300
|
||
|
||
|
||
Printed all double excitations greater than 0.003343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 50.4697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.5035 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3321 % / 77.1644 %
|
||
|
||
||T1||/||T2|| : 0.5389
|
||
|
||
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 | | 0.334552 |
|
||
| 7 2 | 1 1 | 4 | | 0.334552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.571357 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.571357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9363
|
||
|
||
|
||
Printed all single excitations greater than 0.094876
|
||
|
||
|
||
Printed all double excitations greater than 0.176064
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 35
|
||
Number of t2 amplitudes : 2582
|
||
Total number of amplitudes in ccsd : 2617
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.6993660224476912
|
||
Iter. 1: Coupled cluster CC3 energy : -198.7033309890584292
|
||
Iter. 2: Coupled cluster CC3 energy : -198.7032356362059886
|
||
Iter. 3: Coupled cluster CC3 energy : -198.7032921937545495
|
||
Iter. 4: Coupled cluster CC3 energy : -198.7032927247576595
|
||
Iter. 5: Coupled cluster CC3 energy : -198.7032914710996465
|
||
Iter. 6: Coupled cluster CC3 energy : -198.7032915414756928
|
||
Iter. 7: Coupled cluster CC3 energy : -198.7032915417753998
|
||
|
||
CC3 energy converged to within 0.10D-07 is -198.703291541775
|
||
Final 2-norm of the CC vector function: 9.06923411D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.3338660161
|
||
|
||
Total RSTAR energy: -198.6993660224
|
||
|
||
Total CC3 energy: -198.7032915418
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2617
|
||
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= 1.535561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3761093021 37.4458389347
|
||
2 1.3817505468 37.5993450100
|
||
3 1.4622618743 39.7901696770
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.327182239661056
|
||
@@ 1 2 -197.321540995023241
|
||
@@ 1 3 -197.241029667481627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.4458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.5321 %
|
||
|
||
Double Excitation Contribution : 55.4679 %
|
||
|
||
||T1||/||T2|| : 0.8960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.621623 |
|
||
| 6 6 | 1 1 | 32 | | -0.148767 |
|
||
| 7 7 | 1 1 | 34 | | -0.148767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.448895 |
|
||
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.227877 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.448895 |
|
||
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.227877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.133465
|
||
|
||
Printed all double excitations greater than 0.148954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.9230 %
|
||
|
||
Double Excitation Contribution : 85.0770 %
|
||
|
||
||T1||/||T2|| : 0.4188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 32 | | 0.271148 |
|
||
| 7 7 | 1 1 | 34 | | -0.271148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.566391 |
|
||
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.292704 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.566391 |
|
||
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.292704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.077261
|
||
|
||
Printed all double excitations greater than 0.184474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.7902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1382 %
|
||
|
||
Double Excitation Contribution : 6.8618 %
|
||
|
||
||T1||/||T2|| : 3.6842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 32 | | -0.671413 |
|
||
| 7 7 | 1 1 | 34 | | 0.671413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.147033 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.147033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.193016
|
||
|
||
Printed all double excitations greater than 0.052390
|
||
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= 1.462262
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.377361 37.479910
|
||
2 1.383557 37.648510
|
||
3 1.462451 39.795329
|
||
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= 1.462451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.377359 37.479850
|
||
2 1.383553 37.648397
|
||
3 1.462451 39.795318
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.240840461122076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.4799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.1633 %
|
||
|
||
Double Excitation Contribution : 54.8367 %
|
||
|
||
||T1||/||T2|| : 0.9075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.626036 |
|
||
| 6 6 | 1 1 | 32 | | -0.149782 |
|
||
| 7 7 | 1 1 | 34 | | -0.149782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.445940 |
|
||
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.226787 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.445940 |
|
||
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.226787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.134407
|
||
|
||
Printed all double excitations greater than 0.148104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6139 %
|
||
|
||
Double Excitation Contribution : 84.3861 %
|
||
|
||
||T1||/||T2|| : 0.4302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 32 | | 0.277326 |
|
||
| 7 7 | 1 1 | 34 | | -0.277326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.563623 |
|
||
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.292127 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.563623 |
|
||
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.292127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.079029
|
||
|
||
Printed all double excitations greater than 0.183724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.7953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8939 %
|
||
|
||
Double Excitation Contribution : 7.1061 %
|
||
|
||
||T1||/||T2|| : 3.6156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 32 | | -0.670522 |
|
||
| 7 7 | 1 1 | 34 | | 0.670522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.150382 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.150382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.192763
|
||
|
||
Printed all double excitations greater than 0.053315
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.383553
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.378654 37.515072
|
||
2 1.385426 37.699355
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.385426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.378623 37.514248
|
||
2 1.385390 37.698371
|
||
|
||
Converged root to diff. 0.000036 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.317901866898410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.8140 %
|
||
|
||
Double Excitation Contribution : 54.1860 %
|
||
|
||
||T1||/||T2|| : 0.9195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.630583 |
|
||
| 6 6 | 1 1 | 32 | | -0.150757 |
|
||
| 7 7 | 1 1 | 34 | | -0.150757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.442882 |
|
||
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.225648 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.442882 |
|
||
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.225648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.135372
|
||
|
||
Printed all double excitations greater than 0.147222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.3777 %
|
||
|
||
Double Excitation Contribution : 83.6223 %
|
||
|
||
||T1||/||T2|| : 0.4426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 32 | | 0.284005 |
|
||
| 7 7 | 1 1 | 34 | | -0.284005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.560580 |
|
||
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.291442 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.560580 |
|
||
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.291442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.080939
|
||
|
||
Printed all double excitations greater than 0.182891
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.378623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.378733 37.517220
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.378733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.378731 37.517188
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.324560218963825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.8643 %
|
||
|
||
Double Excitation Contribution : 54.1357 %
|
||
|
||
||T1||/||T2|| : 0.9204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.630924 |
|
||
| 6 6 | 1 1 | 32 | | -0.150852 |
|
||
| 7 7 | 1 1 | 34 | | -0.150852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.442638 |
|
||
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.225573 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.442638 |
|
||
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.225573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.135446
|
||
|
||
Printed all double excitations greater than 0.147154
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5199
|
||
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= 1.428744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3110540213 35.6755946935
|
||
2 1.3996716757 38.0870037346
|
||
3 1.4306472312 38.9298914782
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.392237520481217
|
||
@@ 1 2 -197.303619866101116
|
||
@@ 1 3 -197.272644310534218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5648 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1559 % / 0.2793 %
|
||
|
||
||T1||/||T2|| : 15.1250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.222687 |
|
||
| 3 3 | 1 1 | 18 | | 0.222687 |
|
||
| 5 5 | 1 2 | 26 | | 0.443564 |
|
||
| 6 6 | 1 1 | 32 | | 0.578761 |
|
||
| 7 7 | 1 1 | 34 | | 0.578761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 2 1 2 2 | 27 6 | (-) 357 | 0.002763 |
|
||
| 5 1 5 1 | 2 1 2 3 | 27 11 | (+) 362 | 0.003083 |
|
||
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.004128 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.006639 |
|
||
| 5 1 5 1 | 2 2 2 3 | 27 12 | (+) 363 | -0.002777 |
|
||
| 5 1 5 1 | 2 4 2 3 | 27 14 | (+) 365 | 0.002690 |
|
||
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.004676 |
|
||
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | -0.002652 |
|
||
| 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | -0.004098 |
|
||
| 6 1 6 1 | 1 2 1 3 | 32 12 | (-) 508 | 0.003643 |
|
||
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.004676 |
|
||
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | -0.002652 |
|
||
| 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | -0.004098 |
|
||
| 7 1 7 1 | 1 2 1 3 | 34 12 | (-) 573 | 0.003643 |
|
||
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.003840 |
|
||
| 5 2 5 2 | 2 1 2 1 | 27 16 | (+) 367 | -0.004848 |
|
||
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | 0.004484 |
|
||
| 5 2 5 2 | 1 2 2 1 | 26 17 | (-) 342 | -0.002642 |
|
||
| 6 2 6 2 | 1 1 1 1 | 32 16 | (+) 512 | -0.003071 |
|
||
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004765 |
|
||
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003517 |
|
||
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007095 |
|
||
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003398 |
|
||
| 5 3 5 3 | 2 1 2 1 | 27 18 | (+) 369 | -0.004848 |
|
||
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | 0.004484 |
|
||
| 5 3 5 3 | 1 2 2 1 | 26 19 | (-) 344 | -0.002642 |
|
||
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007095 |
|
||
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003398 |
|
||
| 7 3 7 3 | 1 1 1 1 | 34 18 | (+) 579 | -0.003071 |
|
||
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004765 |
|
||
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003517 |
|
||
| 5 5 5 5 | 3 1 2 2 | 28 26 | (-) 404 | 0.002920 |
|
||
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.004245 |
|
||
| 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.007120 |
|
||
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | -0.003475 |
|
||
| 6 5 6 5 | 1 3 1 2 | 32 28 | (-) 524 | -0.004348 |
|
||
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.004245 |
|
||
| 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.007120 |
|
||
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | -0.003475 |
|
||
| 7 5 7 5 | 1 3 1 2 | 34 28 | (-) 589 | -0.004348 |
|
||
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012617 |
|
||
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003465 |
|
||
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.011966 |
|
||
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.002843 |
|
||
| 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.006106 |
|
||
| 5 2 6 1 | 1 2 1 3 | 17 6 | (+) 772 | -0.003502 |
|
||
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | -0.003399 |
|
||
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004087 |
|
||
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.002914 |
|
||
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.002764 |
|
||
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.002914 |
|
||
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | -0.002764 |
|
||
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.003540 |
|
||
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.003540 |
|
||
| 5 5 6 6 | 3 1 1 1 | 19 17 | (-) 818 | 0.002756 |
|
||
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003767 |
|
||
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | 0.003767 |
|
||
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003465 |
|
||
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.011966 |
|
||
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.002843 |
|
||
| 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.006106 |
|
||
| 5 3 7 1 | 1 2 1 3 | 18 6 | (+) 1065 | -0.003502 |
|
||
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | -0.003399 |
|
||
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.002914 |
|
||
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | -0.002764 |
|
||
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004087 |
|
||
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.002914 |
|
||
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.002764 |
|
||
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.003540 |
|
||
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.003540 |
|
||
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | -0.003767 |
|
||
| 5 5 7 7 | 3 1 1 1 | 20 18 | (-) 1114 | 0.002756 |
|
||
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003767 |
|
||
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.004155 |
|
||
| 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002820 |
|
||
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.004155 |
|
||
| 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002820 |
|
||
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.007282 |
|
||
| 5 5 1 1 | 2 1 3 2 | 14 7 | (+) 1371 | -0.004176 |
|
||
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | -0.007659 |
|
||
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.012196 |
|
||
| 5 5 1 1 | 3 1 3 3 | 15 13 | (-) 1391 | 0.002647 |
|
||
| 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.004415 |
|
||
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.002719 |
|
||
| 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.003003 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009698 |
|
||
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006432 |
|
||
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.010235 |
|
||
| 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.004415 |
|
||
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.002719 |
|
||
| 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.003003 |
|
||
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009698 |
|
||
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006432 |
|
||
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.010235 |
|
||
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | -0.003081 |
|
||
| 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.006963 |
|
||
| 1 5 5 1 | 1 2 2 3 | 28 14 | (-) 1665 | -0.003290 |
|
||
| 1 5 5 1 | 2 2 2 3 | 29 14 | (-) 1693 | 0.004401 |
|
||
| 2 5 6 1 | 1 1 1 2 | 33 7 | (-) 1808 | -0.006600 |
|
||
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | 0.007588 |
|
||
| 3 5 7 1 | 1 1 1 2 | 35 7 | (-) 1875 | -0.006600 |
|
||
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | 0.007588 |
|
||
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006828 |
|
||
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.004429 |
|
||
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009460 |
|
||
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.004852 |
|
||
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007407 |
|
||
| 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.003893 |
|
||
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.004429 |
|
||
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007407 |
|
||
| 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.003893 |
|
||
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009460 |
|
||
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.004852 |
|
||
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.003562 |
|
||
| 2 6 5 1 | 2 1 2 3 | 17 5 | (-) 2080 | 0.002788 |
|
||
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002978 |
|
||
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002978 |
|
||
| 1 5 6 2 | 2 1 1 1 | 19 7 | (-) 2117 | -0.003753 |
|
||
| 1 5 6 2 | 3 1 1 1 | 20 7 | (-) 2136 | -0.004012 |
|
||
| 4 5 7 2 | 1 1 1 1 | 23 7 | (-) 2199 | 0.004012 |
|
||
| 3 7 5 1 | 2 1 2 3 | 17 5 | (-) 2356 | 0.002788 |
|
||
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002978 |
|
||
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002978 |
|
||
| 4 5 6 3 | 1 1 1 1 | 18 8 | (-) 2376 | 0.004012 |
|
||
| 1 5 7 3 | 2 1 1 1 | 20 8 | (-) 2413 | -0.003753 |
|
||
| 1 5 7 3 | 3 1 1 1 | 21 8 | (-) 2433 | 0.004012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199564
|
||
|
||
|
||
Printed all double excitations greater than 0.002639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1326 % / 0.4087 %
|
||
|
||
||T1||/||T2|| : 13.5561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 32 | | 0.678418 |
|
||
| 7 7 | 1 1 | 34 | | -0.678418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.014713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2089 % / 0.9064 %
|
||
|
||
||T1||/||T2|| : 9.4162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.847663 |
|
||
| 5 5 | 2 2 | 27 | | -0.206354 |
|
||
| 6 6 | 1 1 | 32 | | -0.312387 |
|
||
| 7 7 | 1 1 | 34 | | -0.312387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.026443 |
|
||
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.022238 |
|
||
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.022238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.198882
|
||
|
||
|
||
Printed all double excitations greater than 0.021121
|
||
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= 1.430647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.311055 35.675623
|
||
2 1.399673 38.087029
|
||
3 1.430649 38.929940
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.272642509273879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5648 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1559 % / 0.2793 %
|
||
|
||
||T1||/||T2|| : 15.1251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.222688 |
|
||
| 3 3 | 1 1 | 18 | | 0.222688 |
|
||
| 5 5 | 1 2 | 26 | | 0.443560 |
|
||
| 6 6 | 1 1 | 32 | | 0.578763 |
|
||
| 7 7 | 1 1 | 34 | | 0.578763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 2 1 2 2 | 27 6 | (-) 357 | 0.002763 |
|
||
| 5 1 5 1 | 2 1 2 3 | 27 11 | (+) 362 | 0.003083 |
|
||
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.004128 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.006639 |
|
||
| 5 1 5 1 | 2 2 2 3 | 27 12 | (+) 363 | -0.002777 |
|
||
| 5 1 5 1 | 2 4 2 3 | 27 14 | (+) 365 | 0.002690 |
|
||
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.004676 |
|
||
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | -0.002652 |
|
||
| 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | -0.004098 |
|
||
| 6 1 6 1 | 1 2 1 3 | 32 12 | (-) 508 | 0.003643 |
|
||
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.004676 |
|
||
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | -0.002652 |
|
||
| 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | -0.004098 |
|
||
| 7 1 7 1 | 1 2 1 3 | 34 12 | (-) 573 | 0.003643 |
|
||
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.003840 |
|
||
| 5 2 5 2 | 2 1 2 1 | 27 16 | (+) 367 | -0.004848 |
|
||
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | 0.004484 |
|
||
| 5 2 5 2 | 1 2 2 1 | 26 17 | (-) 342 | -0.002642 |
|
||
| 6 2 6 2 | 1 1 1 1 | 32 16 | (+) 512 | -0.003071 |
|
||
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004765 |
|
||
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003517 |
|
||
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007095 |
|
||
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003398 |
|
||
| 5 3 5 3 | 2 1 2 1 | 27 18 | (+) 369 | -0.004848 |
|
||
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | 0.004484 |
|
||
| 5 3 5 3 | 1 2 2 1 | 26 19 | (-) 344 | -0.002642 |
|
||
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007095 |
|
||
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003398 |
|
||
| 7 3 7 3 | 1 1 1 1 | 34 18 | (+) 579 | -0.003071 |
|
||
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004765 |
|
||
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003517 |
|
||
| 5 5 5 5 | 3 1 2 2 | 28 26 | (-) 404 | 0.002920 |
|
||
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.004245 |
|
||
| 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.007120 |
|
||
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | -0.003475 |
|
||
| 6 5 6 5 | 1 3 1 2 | 32 28 | (-) 524 | -0.004348 |
|
||
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.004245 |
|
||
| 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.007120 |
|
||
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | -0.003475 |
|
||
| 7 5 7 5 | 1 3 1 2 | 34 28 | (-) 589 | -0.004348 |
|
||
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012617 |
|
||
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003465 |
|
||
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.011966 |
|
||
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.002843 |
|
||
| 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.006106 |
|
||
| 5 2 6 1 | 1 2 1 3 | 17 6 | (+) 772 | -0.003502 |
|
||
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | -0.003399 |
|
||
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004087 |
|
||
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.002914 |
|
||
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.002764 |
|
||
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.002914 |
|
||
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | -0.002764 |
|
||
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.003540 |
|
||
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.003540 |
|
||
| 5 5 6 6 | 3 1 1 1 | 19 17 | (-) 818 | 0.002756 |
|
||
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003767 |
|
||
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | 0.003767 |
|
||
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003465 |
|
||
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.011966 |
|
||
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.002843 |
|
||
| 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.006106 |
|
||
| 5 3 7 1 | 1 2 1 3 | 18 6 | (+) 1065 | -0.003502 |
|
||
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | -0.003399 |
|
||
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.002914 |
|
||
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | -0.002764 |
|
||
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004087 |
|
||
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.002914 |
|
||
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.002764 |
|
||
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.003540 |
|
||
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.003540 |
|
||
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | -0.003767 |
|
||
| 5 5 7 7 | 3 1 1 1 | 20 18 | (-) 1114 | 0.002756 |
|
||
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003767 |
|
||
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.004155 |
|
||
| 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002820 |
|
||
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.004155 |
|
||
| 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002820 |
|
||
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.007282 |
|
||
| 5 5 1 1 | 2 1 3 2 | 14 7 | (+) 1371 | -0.004176 |
|
||
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | -0.007659 |
|
||
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.012196 |
|
||
| 5 5 1 1 | 3 1 3 3 | 15 13 | (-) 1391 | 0.002647 |
|
||
| 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.004415 |
|
||
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.002719 |
|
||
| 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.003003 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009698 |
|
||
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006432 |
|
||
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.010235 |
|
||
| 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.004415 |
|
||
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.002719 |
|
||
| 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.003003 |
|
||
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009698 |
|
||
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006432 |
|
||
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.010235 |
|
||
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | -0.003081 |
|
||
| 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.006963 |
|
||
| 1 5 5 1 | 1 2 2 3 | 28 14 | (-) 1665 | -0.003290 |
|
||
| 1 5 5 1 | 2 2 2 3 | 29 14 | (-) 1693 | 0.004401 |
|
||
| 2 5 6 1 | 1 1 1 2 | 33 7 | (-) 1808 | -0.006600 |
|
||
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | 0.007588 |
|
||
| 3 5 7 1 | 1 1 1 2 | 35 7 | (-) 1875 | -0.006600 |
|
||
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | 0.007588 |
|
||
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006828 |
|
||
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.004429 |
|
||
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009460 |
|
||
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.004852 |
|
||
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007407 |
|
||
| 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.003893 |
|
||
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.004429 |
|
||
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007407 |
|
||
| 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.003893 |
|
||
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009460 |
|
||
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.004852 |
|
||
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.003562 |
|
||
| 2 6 5 1 | 2 1 2 3 | 17 5 | (-) 2080 | 0.002788 |
|
||
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002978 |
|
||
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002978 |
|
||
| 1 5 6 2 | 2 1 1 1 | 19 7 | (-) 2117 | -0.003753 |
|
||
| 1 5 6 2 | 3 1 1 1 | 20 7 | (-) 2136 | -0.004011 |
|
||
| 4 5 7 2 | 1 1 1 1 | 23 7 | (-) 2199 | 0.004011 |
|
||
| 3 7 5 1 | 2 1 2 3 | 17 5 | (-) 2356 | 0.002788 |
|
||
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002978 |
|
||
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002978 |
|
||
| 4 5 6 3 | 1 1 1 1 | 18 8 | (-) 2376 | 0.004011 |
|
||
| 1 5 7 3 | 2 1 1 1 | 20 8 | (-) 2413 | -0.003753 |
|
||
| 1 5 7 3 | 3 1 1 1 | 21 8 | (-) 2433 | 0.004011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199564
|
||
|
||
|
||
Printed all double excitations greater than 0.002639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1326 % / 0.4087 %
|
||
|
||
||T1||/||T2|| : 13.5561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 32 | | 0.678418 |
|
||
| 7 7 | 1 1 | 34 | | -0.678418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.014713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2089 % / 0.9064 %
|
||
|
||
||T1||/||T2|| : 9.4162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.847664 |
|
||
| 5 5 | 2 2 | 27 | | -0.206354 |
|
||
| 6 6 | 1 1 | 32 | | -0.312385 |
|
||
| 7 7 | 1 1 | 34 | | -0.312385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.026443 |
|
||
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.022238 |
|
||
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.022238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.198882
|
||
|
||
|
||
Printed all double excitations greater than 0.021121
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.399673
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.311038 35.675162
|
||
2 1.399667 38.086880
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.303624429953402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5648 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1559 % / 0.2793 %
|
||
|
||
||T1||/||T2|| : 15.1251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.222688 |
|
||
| 3 3 | 1 1 | 18 | | 0.222688 |
|
||
| 5 5 | 1 2 | 26 | | 0.443560 |
|
||
| 6 6 | 1 1 | 32 | | 0.578763 |
|
||
| 7 7 | 1 1 | 34 | | 0.578763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 2 1 2 2 | 27 6 | (-) 357 | 0.002763 |
|
||
| 5 1 5 1 | 2 1 2 3 | 27 11 | (+) 362 | 0.003083 |
|
||
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.004128 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.006639 |
|
||
| 5 1 5 1 | 2 2 2 3 | 27 12 | (+) 363 | -0.002777 |
|
||
| 5 1 5 1 | 2 4 2 3 | 27 14 | (+) 365 | 0.002690 |
|
||
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.004676 |
|
||
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | -0.002652 |
|
||
| 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | -0.004098 |
|
||
| 6 1 6 1 | 1 2 1 3 | 32 12 | (-) 508 | 0.003643 |
|
||
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.004676 |
|
||
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | -0.002652 |
|
||
| 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | -0.004098 |
|
||
| 7 1 7 1 | 1 2 1 3 | 34 12 | (-) 573 | 0.003643 |
|
||
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.003840 |
|
||
| 5 2 5 2 | 2 1 2 1 | 27 16 | (+) 367 | -0.004848 |
|
||
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | 0.004484 |
|
||
| 5 2 5 2 | 1 2 2 1 | 26 17 | (-) 342 | -0.002642 |
|
||
| 6 2 6 2 | 1 1 1 1 | 32 16 | (+) 512 | -0.003071 |
|
||
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004765 |
|
||
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003517 |
|
||
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007095 |
|
||
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003398 |
|
||
| 5 3 5 3 | 2 1 2 1 | 27 18 | (+) 369 | -0.004848 |
|
||
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | 0.004484 |
|
||
| 5 3 5 3 | 1 2 2 1 | 26 19 | (-) 344 | -0.002642 |
|
||
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007095 |
|
||
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003398 |
|
||
| 7 3 7 3 | 1 1 1 1 | 34 18 | (+) 579 | -0.003071 |
|
||
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004765 |
|
||
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003517 |
|
||
| 5 5 5 5 | 3 1 2 2 | 28 26 | (-) 404 | 0.002920 |
|
||
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.004245 |
|
||
| 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.007120 |
|
||
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | -0.003475 |
|
||
| 6 5 6 5 | 1 3 1 2 | 32 28 | (-) 524 | -0.004348 |
|
||
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.004245 |
|
||
| 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.007120 |
|
||
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | -0.003475 |
|
||
| 7 5 7 5 | 1 3 1 2 | 34 28 | (-) 589 | -0.004348 |
|
||
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012617 |
|
||
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003465 |
|
||
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.011966 |
|
||
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.002843 |
|
||
| 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.006106 |
|
||
| 5 2 6 1 | 1 2 1 3 | 17 6 | (+) 772 | -0.003502 |
|
||
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | -0.003399 |
|
||
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004087 |
|
||
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.002914 |
|
||
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.002764 |
|
||
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.002914 |
|
||
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | -0.002764 |
|
||
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.003540 |
|
||
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.003540 |
|
||
| 5 5 6 6 | 3 1 1 1 | 19 17 | (-) 818 | 0.002756 |
|
||
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003767 |
|
||
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | 0.003767 |
|
||
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003465 |
|
||
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.011966 |
|
||
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.002843 |
|
||
| 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.006106 |
|
||
| 5 3 7 1 | 1 2 1 3 | 18 6 | (+) 1065 | -0.003502 |
|
||
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | -0.003399 |
|
||
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.002914 |
|
||
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | -0.002764 |
|
||
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004087 |
|
||
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.002914 |
|
||
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.002764 |
|
||
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.003540 |
|
||
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.003540 |
|
||
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | -0.003767 |
|
||
| 5 5 7 7 | 3 1 1 1 | 20 18 | (-) 1114 | 0.002756 |
|
||
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003767 |
|
||
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.004155 |
|
||
| 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002820 |
|
||
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.004155 |
|
||
| 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002820 |
|
||
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.007282 |
|
||
| 5 5 1 1 | 2 1 3 2 | 14 7 | (+) 1371 | -0.004176 |
|
||
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | -0.007659 |
|
||
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.012196 |
|
||
| 5 5 1 1 | 3 1 3 3 | 15 13 | (-) 1391 | 0.002647 |
|
||
| 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.004415 |
|
||
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.002719 |
|
||
| 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.003003 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009698 |
|
||
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006432 |
|
||
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.010235 |
|
||
| 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.004415 |
|
||
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.002719 |
|
||
| 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.003003 |
|
||
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009698 |
|
||
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006432 |
|
||
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.010235 |
|
||
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | -0.003081 |
|
||
| 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.006963 |
|
||
| 1 5 5 1 | 1 2 2 3 | 28 14 | (-) 1665 | -0.003290 |
|
||
| 1 5 5 1 | 2 2 2 3 | 29 14 | (-) 1693 | 0.004401 |
|
||
| 2 5 6 1 | 1 1 1 2 | 33 7 | (-) 1808 | -0.006600 |
|
||
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | 0.007588 |
|
||
| 3 5 7 1 | 1 1 1 2 | 35 7 | (-) 1875 | -0.006600 |
|
||
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | 0.007588 |
|
||
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006828 |
|
||
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.004429 |
|
||
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009460 |
|
||
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.004852 |
|
||
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007407 |
|
||
| 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.003893 |
|
||
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.004429 |
|
||
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007407 |
|
||
| 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.003893 |
|
||
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009460 |
|
||
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.004852 |
|
||
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.003562 |
|
||
| 2 6 5 1 | 2 1 2 3 | 17 5 | (-) 2080 | 0.002788 |
|
||
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002978 |
|
||
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002978 |
|
||
| 1 5 6 2 | 2 1 1 1 | 19 7 | (-) 2117 | -0.003753 |
|
||
| 1 5 6 2 | 3 1 1 1 | 20 7 | (-) 2136 | -0.004011 |
|
||
| 4 5 7 2 | 1 1 1 1 | 23 7 | (-) 2199 | 0.004011 |
|
||
| 3 7 5 1 | 2 1 2 3 | 17 5 | (-) 2356 | 0.002788 |
|
||
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002978 |
|
||
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002978 |
|
||
| 4 5 6 3 | 1 1 1 1 | 18 8 | (-) 2376 | 0.004011 |
|
||
| 1 5 7 3 | 2 1 1 1 | 20 8 | (-) 2413 | -0.003753 |
|
||
| 1 5 7 3 | 3 1 1 1 | 21 8 | (-) 2433 | 0.004011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199564
|
||
|
||
|
||
Printed all double excitations greater than 0.002639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1325 % / 0.4085 %
|
||
|
||
||T1||/||T2|| : 13.5591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 32 | | 0.678423 |
|
||
| 7 7 | 1 1 | 34 | | -0.678423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.014710
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.311038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.311021 35.674708
|
||
|
||
Converged root to diff. 0.000017 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.392270111332948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1556 % / 0.2789 %
|
||
|
||
||T1||/||T2|| : 15.1375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.222645 |
|
||
| 3 3 | 1 1 | 18 | | 0.222645 |
|
||
| 5 5 | 1 2 | 26 | | 0.443594 |
|
||
| 6 6 | 1 1 | 32 | | 0.578771 |
|
||
| 7 7 | 1 1 | 34 | | 0.578771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 2 1 2 2 | 27 6 | (-) 357 | 0.002762 |
|
||
| 5 1 5 1 | 2 1 2 3 | 27 11 | (+) 362 | 0.003080 |
|
||
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.004123 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.006632 |
|
||
| 5 1 5 1 | 2 2 2 3 | 27 12 | (+) 363 | -0.002776 |
|
||
| 5 1 5 1 | 2 4 2 3 | 27 14 | (+) 365 | 0.002689 |
|
||
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.004675 |
|
||
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | -0.002651 |
|
||
| 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | -0.004096 |
|
||
| 6 1 6 1 | 1 2 1 3 | 32 12 | (-) 508 | 0.003639 |
|
||
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.004675 |
|
||
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | -0.002651 |
|
||
| 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | -0.004096 |
|
||
| 7 1 7 1 | 1 2 1 3 | 34 12 | (-) 573 | 0.003639 |
|
||
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.003847 |
|
||
| 5 2 5 2 | 2 1 2 1 | 27 16 | (+) 367 | -0.004848 |
|
||
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | 0.004477 |
|
||
| 5 2 5 2 | 1 2 2 1 | 26 17 | (-) 342 | -0.002640 |
|
||
| 6 2 6 2 | 1 1 1 1 | 32 16 | (+) 512 | -0.003069 |
|
||
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004758 |
|
||
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003516 |
|
||
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007091 |
|
||
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003392 |
|
||
| 5 3 5 3 | 2 1 2 1 | 27 18 | (+) 369 | -0.004848 |
|
||
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | 0.004477 |
|
||
| 5 3 5 3 | 1 2 2 1 | 26 19 | (-) 344 | -0.002640 |
|
||
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007091 |
|
||
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003392 |
|
||
| 7 3 7 3 | 1 1 1 1 | 34 18 | (+) 579 | -0.003069 |
|
||
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004758 |
|
||
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003516 |
|
||
| 5 5 5 5 | 3 1 2 2 | 28 26 | (-) 404 | 0.002918 |
|
||
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.004242 |
|
||
| 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.007112 |
|
||
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | -0.003473 |
|
||
| 6 5 6 5 | 1 3 1 2 | 32 28 | (-) 524 | -0.004346 |
|
||
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.004242 |
|
||
| 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.007112 |
|
||
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | -0.003473 |
|
||
| 7 5 7 5 | 1 3 1 2 | 34 28 | (-) 589 | -0.004346 |
|
||
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012607 |
|
||
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003464 |
|
||
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.011945 |
|
||
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.002836 |
|
||
| 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.006098 |
|
||
| 5 2 6 1 | 1 2 1 3 | 17 6 | (+) 772 | -0.003499 |
|
||
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | -0.003398 |
|
||
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004083 |
|
||
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.002914 |
|
||
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.002762 |
|
||
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.002914 |
|
||
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | -0.002762 |
|
||
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.003539 |
|
||
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.003539 |
|
||
| 5 5 6 6 | 3 1 1 1 | 19 17 | (-) 818 | 0.002755 |
|
||
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003765 |
|
||
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | 0.003765 |
|
||
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003464 |
|
||
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.011945 |
|
||
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.002836 |
|
||
| 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.006098 |
|
||
| 5 3 7 1 | 1 2 1 3 | 18 6 | (+) 1065 | -0.003499 |
|
||
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | -0.003398 |
|
||
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.002914 |
|
||
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | -0.002762 |
|
||
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004083 |
|
||
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.002914 |
|
||
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.002762 |
|
||
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.003539 |
|
||
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.003539 |
|
||
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | -0.003765 |
|
||
| 5 5 7 7 | 3 1 1 1 | 20 18 | (-) 1114 | 0.002755 |
|
||
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003765 |
|
||
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.004153 |
|
||
| 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002819 |
|
||
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.004153 |
|
||
| 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002819 |
|
||
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.007276 |
|
||
| 5 5 1 1 | 2 1 3 2 | 14 7 | (+) 1371 | -0.004172 |
|
||
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | -0.007655 |
|
||
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.012185 |
|
||
| 5 5 1 1 | 3 1 3 3 | 15 13 | (-) 1391 | 0.002646 |
|
||
| 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.004411 |
|
||
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.002716 |
|
||
| 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.003002 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009689 |
|
||
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006424 |
|
||
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.010229 |
|
||
| 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.004411 |
|
||
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.002716 |
|
||
| 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.003002 |
|
||
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009689 |
|
||
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006424 |
|
||
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.010229 |
|
||
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | -0.003078 |
|
||
| 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.006958 |
|
||
| 1 5 5 1 | 1 2 2 3 | 28 14 | (-) 1665 | -0.003289 |
|
||
| 1 5 5 1 | 2 2 2 3 | 29 14 | (-) 1693 | 0.004398 |
|
||
| 2 5 6 1 | 1 1 1 2 | 33 7 | (-) 1808 | -0.006590 |
|
||
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | 0.007583 |
|
||
| 3 5 7 1 | 1 1 1 2 | 35 7 | (-) 1875 | -0.006590 |
|
||
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | 0.007583 |
|
||
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006822 |
|
||
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.004426 |
|
||
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009446 |
|
||
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.004849 |
|
||
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007394 |
|
||
| 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.003891 |
|
||
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.004426 |
|
||
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007394 |
|
||
| 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.003891 |
|
||
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009446 |
|
||
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.004849 |
|
||
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.003544 |
|
||
| 2 6 5 1 | 2 1 2 3 | 17 5 | (-) 2080 | 0.002786 |
|
||
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002977 |
|
||
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002977 |
|
||
| 1 5 6 2 | 2 1 1 1 | 19 7 | (-) 2117 | -0.003749 |
|
||
| 1 5 6 2 | 3 1 1 1 | 20 7 | (-) 2136 | -0.004009 |
|
||
| 4 5 7 2 | 1 1 1 1 | 23 7 | (-) 2199 | 0.004009 |
|
||
| 3 7 5 1 | 2 1 2 3 | 17 5 | (-) 2356 | 0.002786 |
|
||
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002977 |
|
||
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002977 |
|
||
| 4 5 6 3 | 1 1 1 1 | 18 8 | (-) 2376 | 0.004009 |
|
||
| 1 5 7 3 | 2 1 1 1 | 20 8 | (-) 2413 | -0.003749 |
|
||
| 1 5 7 3 | 3 1 1 1 | 21 8 | (-) 2433 | 0.004009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199565
|
||
|
||
|
||
Printed all double excitations greater than 0.002637
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
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= 1.730353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6973925020 18.9770153172
|
||
2 1.2693558584 34.5409299628
|
||
3 1.7297545395 47.0690153623
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.005899039769048
|
||
@@ 2 2 -197.433935683347528
|
||
@@ 2 3 -196.973537002310451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5704 %
|
||
|
||
Double Excitation Contribution : 2.4296 %
|
||
|
||
||T1||/||T2|| : 6.3371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.966819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.034475 |
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.040122 |
|
||
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.038337 |
|
||
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
Printed all double excitations greater than 0.031174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7557 %
|
||
|
||
Double Excitation Contribution : 4.2443 %
|
||
|
||
||T1||/||T2|| : 4.7498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 18 | | 0.953129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.041592 |
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.058364 |
|
||
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.047264 |
|
||
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.081133 |
|
||
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.061002 |
|
||
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.044739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.195710
|
||
|
||
Printed all double excitations greater than 0.041203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4792 %
|
||
|
||
Double Excitation Contribution : 2.5208 %
|
||
|
||
||T1||/||T2|| : 6.2186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.977876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.044459 |
|
||
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.052027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.197463
|
||
|
||
Printed all double excitations greater than 0.031754
|
||
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= 1.729755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.697392 18.977004
|
||
2 1.269356 34.540922
|
||
3 1.729754 47.069014
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -196.973537062916478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5704 %
|
||
|
||
Double Excitation Contribution : 2.4296 %
|
||
|
||
||T1||/||T2|| : 6.3371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.966819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.034475 |
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.040122 |
|
||
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.038337 |
|
||
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
Printed all double excitations greater than 0.031174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7557 %
|
||
|
||
Double Excitation Contribution : 4.2443 %
|
||
|
||
||T1||/||T2|| : 4.7498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 18 | | 0.953129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.041592 |
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.058364 |
|
||
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.047264 |
|
||
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.081133 |
|
||
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.061002 |
|
||
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.044739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.195710
|
||
|
||
Printed all double excitations greater than 0.041203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4792 %
|
||
|
||
Double Excitation Contribution : 2.5208 %
|
||
|
||
||T1||/||T2|| : 6.2186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.977876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.044459 |
|
||
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.052027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.197463
|
||
|
||
Printed all double excitations greater than 0.031754
|
||
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= 1.269356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.697182 18.971288
|
||
2 1.269300 34.539413
|
||
|
||
Converged root to diff. 0.000055 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -197.433991429343166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5878 %
|
||
|
||
Double Excitation Contribution : 2.4122 %
|
||
|
||
||T1||/||T2|| : 6.3605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.967045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.034318 |
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.039797 |
|
||
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.038227 |
|
||
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.197573
|
||
|
||
Printed all double excitations greater than 0.031062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8167 %
|
||
|
||
Double Excitation Contribution : 4.1833 %
|
||
|
||
||T1||/||T2|| : 4.7859
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 18 | | 0.953714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.041281 |
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.057528 |
|
||
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.046861 |
|
||
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.080252 |
|
||
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.060248 |
|
||
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.044291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195772
|
||
|
||
Printed all double excitations greater than 0.040906
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.697182
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.696999 18.966296
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.696999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.696999 18.966294
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.006293034259755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6057 %
|
||
|
||
Double Excitation Contribution : 2.3943 %
|
||
|
||
||T1||/||T2|| : 6.3849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.967268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.034158 |
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.039453 |
|
||
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.038117 |
|
||
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.040934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.197591
|
||
|
||
Printed all double excitations greater than 0.030947
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
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= 1.698958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6284931275 17.1021679660
|
||
2 1.2343499781 33.5883715043
|
||
3 1.6984512716 46.2172101136
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.074798414264421
|
||
@@ 2 2 -197.468941563649253
|
||
@@ 2 3 -197.004840270166881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1779 % / 0.5694 %
|
||
|
||
||T1||/||T2|| : 11.5244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.966072 |
|
||
| 5 6 | 2 1 | 18 | | -0.234190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.017541 |
|
||
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.024851 |
|
||
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199251
|
||
|
||
|
||
Printed all double excitations greater than 0.017290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2657 % / 0.9756 %
|
||
|
||
||T1||/||T2|| : 8.9200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.225459 |
|
||
| 5 6 | 2 1 | 18 | | 0.955403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.022845 |
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.027270 |
|
||
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.024305 |
|
||
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.024346 |
|
||
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.023761 |
|
||
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.032449 |
|
||
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.022416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198755
|
||
|
||
|
||
Printed all double excitations greater than 0.022282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.2172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1561 % / 0.5634 %
|
||
|
||
||T1||/||T2|| : 11.7467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.962304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.199279
|
||
|
||
|
||
Printed all double excitations greater than 0.016965
|
||
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= 1.698451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628493 17.102154
|
||
2 1.234349 33.588353
|
||
3 1.698451 46.217205
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.004840442983891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1779 % / 0.5694 %
|
||
|
||
||T1||/||T2|| : 11.5244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.966073 |
|
||
| 5 6 | 2 1 | 18 | | -0.234189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.017541 |
|
||
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.024851 |
|
||
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199251
|
||
|
||
|
||
Printed all double excitations greater than 0.017290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2657 % / 0.9756 %
|
||
|
||
||T1||/||T2|| : 8.9200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.225457 |
|
||
| 5 6 | 2 1 | 18 | | 0.955403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.022845 |
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.027270 |
|
||
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.024305 |
|
||
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.024346 |
|
||
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.023761 |
|
||
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.032449 |
|
||
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.022416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198755
|
||
|
||
|
||
Printed all double excitations greater than 0.022282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.2172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1561 % / 0.5634 %
|
||
|
||
||T1||/||T2|| : 11.7467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.962304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.199279
|
||
|
||
|
||
Printed all double excitations greater than 0.016965
|
||
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= 1.234349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628299 17.096887
|
||
2 1.234251 33.585690
|
||
|
||
Converged root to diff. 0.000098 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -197.469040112739236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1768 % / 0.5652 %
|
||
|
||
||T1||/||T2|| : 11.5661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.966272 |
|
||
| 5 6 | 2 1 | 18 | | -0.233493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.017436 |
|
||
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.024733 |
|
||
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199257
|
||
|
||
|
||
Printed all double excitations greater than 0.017228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2623 % / 0.9618 %
|
||
|
||
||T1||/||T2|| : 8.9829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.224228 |
|
||
| 5 6 | 2 1 | 18 | | 0.955852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.022696 |
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.026850 |
|
||
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.024054 |
|
||
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.024041 |
|
||
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.023434 |
|
||
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.032062 |
|
||
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.022194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198772
|
||
|
||
|
||
Printed all double excitations greater than 0.022128
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.628299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628126 17.092187
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.628126
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628126 17.092184
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.075165313225455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2638 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1756 % / 0.5606 %
|
||
|
||
||T1||/||T2|| : 11.6121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.966477 |
|
||
| 5 6 | 2 1 | 18 | | -0.232783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.017301 |
|
||
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.024596 |
|
||
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199262
|
||
|
||
|
||
Printed all double excitations greater than 0.017160
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
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= 1.730353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6973925020 18.9770153172
|
||
2 1.2693558584 34.5409299628
|
||
3 1.7297545395 47.0690153623
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.005899039769048
|
||
@@ 3 2 -197.433935683347528
|
||
@@ 3 3 -196.973537002310479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5704 %
|
||
|
||
Double Excitation Contribution : 2.4296 %
|
||
|
||
||T1||/||T2|| : 6.3371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.966819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.040122 |
|
||
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.034475 |
|
||
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.038337 |
|
||
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
Printed all double excitations greater than 0.031174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7557 %
|
||
|
||
Double Excitation Contribution : 4.2443 %
|
||
|
||
||T1||/||T2|| : 4.7498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 19 | | 0.953129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.061002 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.047264 |
|
||
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.081133 |
|
||
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.041592 |
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.058364 |
|
||
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.044739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.195710
|
||
|
||
Printed all double excitations greater than 0.041203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4792 %
|
||
|
||
Double Excitation Contribution : 2.5208 %
|
||
|
||
||T1||/||T2|| : 6.2186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.977876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.044459 |
|
||
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.052027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.197463
|
||
|
||
Printed all double excitations greater than 0.031754
|
||
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= 1.729755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.697392 18.977004
|
||
2 1.269356 34.540922
|
||
3 1.729754 47.069014
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -196.973537062916535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5704 %
|
||
|
||
Double Excitation Contribution : 2.4296 %
|
||
|
||
||T1||/||T2|| : 6.3371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.966819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.040122 |
|
||
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.034475 |
|
||
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.038337 |
|
||
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
Printed all double excitations greater than 0.031174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7557 %
|
||
|
||
Double Excitation Contribution : 4.2443 %
|
||
|
||
||T1||/||T2|| : 4.7498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 19 | | 0.953129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.061002 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.047264 |
|
||
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.081133 |
|
||
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.041592 |
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.058364 |
|
||
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.044739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.195710
|
||
|
||
Printed all double excitations greater than 0.041203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4792 %
|
||
|
||
Double Excitation Contribution : 2.5208 %
|
||
|
||
||T1||/||T2|| : 6.2186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.977876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.044459 |
|
||
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.052027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.197463
|
||
|
||
Printed all double excitations greater than 0.031754
|
||
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= 1.269356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.697182 18.971288
|
||
2 1.269300 34.539413
|
||
|
||
Converged root to diff. 0.000055 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -197.433991429343166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5878 %
|
||
|
||
Double Excitation Contribution : 2.4122 %
|
||
|
||
||T1||/||T2|| : 6.3605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.967045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.039797 |
|
||
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.034318 |
|
||
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.038227 |
|
||
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.197573
|
||
|
||
Printed all double excitations greater than 0.031062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8167 %
|
||
|
||
Double Excitation Contribution : 4.1833 %
|
||
|
||
||T1||/||T2|| : 4.7859
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 19 | | 0.953714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.060248 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.046861 |
|
||
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.080252 |
|
||
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.041281 |
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.057528 |
|
||
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.044291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195772
|
||
|
||
Printed all double excitations greater than 0.040906
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.697182
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.696999 18.966296
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.696999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.696999 18.966294
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.006293034259755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6057 %
|
||
|
||
Double Excitation Contribution : 2.3943 %
|
||
|
||
||T1||/||T2|| : 6.3849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.967268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.039453 |
|
||
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.034158 |
|
||
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.038117 |
|
||
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.040934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.197591
|
||
|
||
Printed all double excitations greater than 0.030947
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
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= 1.698958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6284931275 17.1021679660
|
||
2 1.2343499781 33.5883715043
|
||
3 1.6984512716 46.2172101136
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.074798414264421
|
||
@@ 3 2 -197.468941563649253
|
||
@@ 3 3 -197.004840270166909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1779 % / 0.5694 %
|
||
|
||
||T1||/||T2|| : 11.5244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.966072 |
|
||
| 5 7 | 2 1 | 19 | | -0.234190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.017541 |
|
||
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021130 |
|
||
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.024851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199251
|
||
|
||
|
||
Printed all double excitations greater than 0.017290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2657 % / 0.9756 %
|
||
|
||
||T1||/||T2|| : 8.9200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.225459 |
|
||
| 5 7 | 2 1 | 19 | | 0.955403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.032449 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.024305 |
|
||
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.024346 |
|
||
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.022845 |
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.027270 |
|
||
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.023761 |
|
||
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.022416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198755
|
||
|
||
|
||
Printed all double excitations greater than 0.022282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.2172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1561 % / 0.5634 %
|
||
|
||
||T1||/||T2|| : 11.7467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.962304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.199279
|
||
|
||
|
||
Printed all double excitations greater than 0.016965
|
||
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= 1.698451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628493 17.102154
|
||
2 1.234349 33.588353
|
||
3 1.698451 46.217205
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.004840442983920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1779 % / 0.5694 %
|
||
|
||
||T1||/||T2|| : 11.5244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.966073 |
|
||
| 5 7 | 2 1 | 19 | | -0.234189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.017541 |
|
||
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021130 |
|
||
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.024851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199251
|
||
|
||
|
||
Printed all double excitations greater than 0.017290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2657 % / 0.9756 %
|
||
|
||
||T1||/||T2|| : 8.9200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.225457 |
|
||
| 5 7 | 2 1 | 19 | | 0.955403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.032449 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.024305 |
|
||
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.024346 |
|
||
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.022845 |
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.027270 |
|
||
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.023761 |
|
||
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.022416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198755
|
||
|
||
|
||
Printed all double excitations greater than 0.022282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.2172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1561 % / 0.5634 %
|
||
|
||
||T1||/||T2|| : 11.7467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.962304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.199279
|
||
|
||
|
||
Printed all double excitations greater than 0.016965
|
||
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= 1.234349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628299 17.096887
|
||
2 1.234251 33.585690
|
||
|
||
Converged root to diff. 0.000098 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -197.469040112739236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1768 % / 0.5652 %
|
||
|
||
||T1||/||T2|| : 11.5661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.966272 |
|
||
| 5 7 | 2 1 | 19 | | -0.233493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.017436 |
|
||
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021053 |
|
||
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.024733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199257
|
||
|
||
|
||
Printed all double excitations greater than 0.017228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2623 % / 0.9618 %
|
||
|
||
||T1||/||T2|| : 8.9829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.224228 |
|
||
| 5 7 | 2 1 | 19 | | 0.955852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.032062 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.024054 |
|
||
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.024041 |
|
||
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.022696 |
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.026850 |
|
||
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.023434 |
|
||
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.022194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198772
|
||
|
||
|
||
Printed all double excitations greater than 0.022128
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.628299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628126 17.092187
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.628126
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628126 17.092184
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.075165313225455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2638 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1756 % / 0.5606 %
|
||
|
||
||T1||/||T2|| : 11.6121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.966477 |
|
||
| 5 7 | 2 1 | 19 | | -0.232783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.017301 |
|
||
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020969 |
|
||
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.024596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199262
|
||
|
||
|
||
Printed all double excitations greater than 0.017160
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1994
|
||
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= 1.535561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3817498683 37.5993265481
|
||
2 1.4436663188 39.2841588706
|
||
3 1.4622617565 39.7901664719
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.321541673486792
|
||
@@ 4 2 -197.259625223020691
|
||
@@ 4 3 -197.241029785266903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.9986 %
|
||
|
||
Double Excitation Contribution : 91.0014 %
|
||
|
||
||T1||/||T2|| : 0.3145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | -0.210555 |
|
||
| 7 6 | 1 1 | 10 | | -0.210555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.879645 |
|
||
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.227296 |
|
||
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.227296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.059995
|
||
|
||
Printed all double excitations greater than 0.190789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0420 %
|
||
|
||
Double Excitation Contribution : 1.9580 %
|
||
|
||
||T1||/||T2|| : 7.0762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.685617 |
|
||
| 7 6 | 1 1 | 10 | | -0.685617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011565 |
|
||
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005768 |
|
||
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005871 |
|
||
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.010051 |
|
||
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.010051 |
|
||
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005844 |
|
||
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005844 |
|
||
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006549 |
|
||
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006549 |
|
||
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011565 |
|
||
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.010051 |
|
||
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.010051 |
|
||
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.013614 |
|
||
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011859 |
|
||
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011859 |
|
||
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005768 |
|
||
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005871 |
|
||
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005844 |
|
||
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005844 |
|
||
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006549 |
|
||
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006549 |
|
||
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011859 |
|
||
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.013614 |
|
||
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011859 |
|
||
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007883 |
|
||
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.006054 |
|
||
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007883 |
|
||
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007612 |
|
||
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.006054 |
|
||
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007883 |
|
||
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007883 |
|
||
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007612 |
|
||
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007612 |
|
||
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007612 |
|
||
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006419 |
|
||
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006419 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006593 |
|
||
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006593 |
|
||
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007859 |
|
||
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.010175 |
|
||
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012222 |
|
||
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013962 |
|
||
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006419 |
|
||
| 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | 0.005774 |
|
||
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006620 |
|
||
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.018848 |
|
||
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007859 |
|
||
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.010175 |
|
||
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012222 |
|
||
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.014128 |
|
||
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023852 |
|
||
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006419 |
|
||
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023852 |
|
||
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.014128 |
|
||
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007859 |
|
||
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.018848 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023852 |
|
||
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023852 |
|
||
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013962 |
|
||
| 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | -0.005774 |
|
||
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006620 |
|
||
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007859 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.007365 |
|
||
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007299 |
|
||
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007538 |
|
||
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007538 |
|
||
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.007030 |
|
||
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006428 |
|
||
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006428 |
|
||
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.007365 |
|
||
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007299 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007538 |
|
||
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006428 |
|
||
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.007030 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007538 |
|
||
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006428 |
|
||
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.007688 |
|
||
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.007688 |
|
||
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.007688 |
|
||
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.007688 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.009448 |
|
||
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012708 |
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.016392 |
|
||
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.024049 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.015430 |
|
||
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013757 |
|
||
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.019069 |
|
||
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012708 |
|
||
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009597 |
|
||
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006406 |
|
||
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013757 |
|
||
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.009448 |
|
||
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.023521 |
|
||
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.011455 |
|
||
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.015430 |
|
||
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013757 |
|
||
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.023521 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.016392 |
|
||
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009597 |
|
||
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006406 |
|
||
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013757 |
|
||
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.011455 |
|
||
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.019069 |
|
||
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.024049 |
|
||
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.007233 |
|
||
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.006903 |
|
||
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.009988 |
|
||
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.007233 |
|
||
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.010732 |
|
||
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.006654 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.022189 |
|
||
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.017500 |
|
||
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.010732 |
|
||
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.008572 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.022189 |
|
||
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.017500 |
|
||
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.009988 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.006903 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.008572 |
|
||
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.010732 |
|
||
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.006654 |
|
||
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.010732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.198032
|
||
|
||
Printed all double excitations greater than 0.005597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.7902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9427 %
|
||
|
||
Double Excitation Contribution : 11.0573 %
|
||
|
||
||T1||/||T2|| : 2.8362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.656117 |
|
||
| 7 6 | 1 1 | 10 | | 0.656117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.287357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.188619
|
||
|
||
Printed all double excitations greater than 0.066505
|
||
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= 1.462262
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.383559 37.648546
|
||
2 1.443652 39.283756
|
||
3 1.462452 39.795331
|
||
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= 1.462452
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.383554 37.648421
|
||
2 1.443652 39.283758
|
||
3 1.462451 39.795319
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.240840451194970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4510 %
|
||
|
||
Double Excitation Contribution : 90.5490 %
|
||
|
||
||T1||/||T2|| : 0.3231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | -0.215760 |
|
||
| 7 6 | 1 1 | 10 | | -0.215760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.877006 |
|
||
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.227273 |
|
||
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.227273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.061485
|
||
|
||
Printed all double excitations greater than 0.190314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0441 %
|
||
|
||
Double Excitation Contribution : 1.9559 %
|
||
|
||
||T1||/||T2|| : 7.0801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.685634 |
|
||
| 7 6 | 1 1 | 10 | | -0.685634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011562 |
|
||
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005765 |
|
||
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005869 |
|
||
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.010050 |
|
||
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.010050 |
|
||
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005843 |
|
||
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005843 |
|
||
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006548 |
|
||
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006548 |
|
||
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011562 |
|
||
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.010050 |
|
||
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.010050 |
|
||
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.013606 |
|
||
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011857 |
|
||
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011857 |
|
||
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005765 |
|
||
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005869 |
|
||
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005843 |
|
||
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005843 |
|
||
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006548 |
|
||
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006548 |
|
||
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011857 |
|
||
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.013606 |
|
||
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011857 |
|
||
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007881 |
|
||
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.006050 |
|
||
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007881 |
|
||
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007611 |
|
||
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.006050 |
|
||
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007881 |
|
||
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007881 |
|
||
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007611 |
|
||
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007611 |
|
||
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007611 |
|
||
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006418 |
|
||
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006418 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006597 |
|
||
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006597 |
|
||
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007857 |
|
||
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.010173 |
|
||
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012215 |
|
||
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013959 |
|
||
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006418 |
|
||
| 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | 0.005768 |
|
||
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006620 |
|
||
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.018836 |
|
||
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007857 |
|
||
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.010173 |
|
||
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012215 |
|
||
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.014117 |
|
||
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023842 |
|
||
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006418 |
|
||
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023842 |
|
||
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.014117 |
|
||
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007857 |
|
||
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.018836 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023842 |
|
||
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023842 |
|
||
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013959 |
|
||
| 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | -0.005768 |
|
||
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006620 |
|
||
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007857 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.007361 |
|
||
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007297 |
|
||
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007537 |
|
||
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007537 |
|
||
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.007027 |
|
||
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006427 |
|
||
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006427 |
|
||
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.007361 |
|
||
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007297 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007537 |
|
||
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006427 |
|
||
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.007027 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007537 |
|
||
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006427 |
|
||
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.007686 |
|
||
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.007686 |
|
||
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.007686 |
|
||
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.007686 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.009444 |
|
||
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012701 |
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.016377 |
|
||
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.024036 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.015420 |
|
||
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013749 |
|
||
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.019053 |
|
||
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012701 |
|
||
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009594 |
|
||
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006405 |
|
||
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013749 |
|
||
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.009444 |
|
||
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.023504 |
|
||
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.011450 |
|
||
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.015420 |
|
||
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013749 |
|
||
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.023504 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.016377 |
|
||
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009594 |
|
||
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006405 |
|
||
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013749 |
|
||
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.011450 |
|
||
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.019053 |
|
||
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.024036 |
|
||
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.007231 |
|
||
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.006890 |
|
||
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.009976 |
|
||
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.007231 |
|
||
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.010710 |
|
||
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.006650 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.022163 |
|
||
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.017483 |
|
||
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.010710 |
|
||
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.008568 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.022163 |
|
||
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.017483 |
|
||
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.009976 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.006890 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.008568 |
|
||
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.010710 |
|
||
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.006650 |
|
||
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.010710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.198034
|
||
|
||
Printed all double excitations greater than 0.005594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.7953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5348 %
|
||
|
||
Double Excitation Contribution : 11.4652 %
|
||
|
||
||T1||/||T2|| : 2.7789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.654602 |
|
||
| 7 6 | 1 1 | 10 | | 0.654602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.293633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.188186
|
||
|
||
Printed all double excitations greater than 0.067721
|
||
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= 1.443652
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.384007 37.660741
|
||
2 1.443647 39.283628
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.259644741592382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.5695 %
|
||
|
||
Double Excitation Contribution : 90.4305 %
|
||
|
||
||T1||/||T2|| : 0.3253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | -0.217109 |
|
||
| 7 6 | 1 1 | 10 | | -0.217109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.876312 |
|
||
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.227276 |
|
||
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.227276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.061869
|
||
|
||
Printed all double excitations greater than 0.190190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0448 %
|
||
|
||
Double Excitation Contribution : 1.9552 %
|
||
|
||
||T1||/||T2|| : 7.0813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.685640 |
|
||
| 7 6 | 1 1 | 10 | | -0.685640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011563 |
|
||
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005765 |
|
||
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005870 |
|
||
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.010050 |
|
||
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.010050 |
|
||
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005842 |
|
||
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005842 |
|
||
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006548 |
|
||
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006548 |
|
||
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011563 |
|
||
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.010050 |
|
||
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.010050 |
|
||
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.013600 |
|
||
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011857 |
|
||
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011857 |
|
||
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005765 |
|
||
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005870 |
|
||
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005842 |
|
||
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005842 |
|
||
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006548 |
|
||
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006548 |
|
||
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011857 |
|
||
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.013600 |
|
||
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011857 |
|
||
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007880 |
|
||
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.006047 |
|
||
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007880 |
|
||
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007611 |
|
||
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.006047 |
|
||
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007880 |
|
||
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007880 |
|
||
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007611 |
|
||
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007611 |
|
||
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007611 |
|
||
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006418 |
|
||
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006418 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006598 |
|
||
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006598 |
|
||
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007857 |
|
||
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.010174 |
|
||
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012213 |
|
||
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013957 |
|
||
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006418 |
|
||
| 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | 0.005766 |
|
||
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006620 |
|
||
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.018832 |
|
||
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007857 |
|
||
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.010174 |
|
||
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012213 |
|
||
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.014114 |
|
||
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023835 |
|
||
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006418 |
|
||
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023835 |
|
||
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.014114 |
|
||
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007857 |
|
||
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.018832 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023835 |
|
||
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023835 |
|
||
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013957 |
|
||
| 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | -0.005766 |
|
||
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006620 |
|
||
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007857 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.007360 |
|
||
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007297 |
|
||
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007537 |
|
||
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007537 |
|
||
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.007026 |
|
||
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006427 |
|
||
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006427 |
|
||
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.007360 |
|
||
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007297 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007537 |
|
||
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006427 |
|
||
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.007026 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007537 |
|
||
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006427 |
|
||
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.007685 |
|
||
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.007685 |
|
||
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.007685 |
|
||
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.007685 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.009446 |
|
||
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012702 |
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.016371 |
|
||
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.024035 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.015421 |
|
||
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013749 |
|
||
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.019048 |
|
||
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012702 |
|
||
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009595 |
|
||
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006406 |
|
||
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013749 |
|
||
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.009446 |
|
||
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.023498 |
|
||
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.011452 |
|
||
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.015421 |
|
||
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013749 |
|
||
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.023498 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.016371 |
|
||
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009595 |
|
||
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006406 |
|
||
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013749 |
|
||
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.011452 |
|
||
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.019048 |
|
||
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.024035 |
|
||
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.007233 |
|
||
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.006886 |
|
||
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.009974 |
|
||
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.007233 |
|
||
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.010697 |
|
||
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.006653 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.022144 |
|
||
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.017479 |
|
||
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.010697 |
|
||
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.008570 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.022144 |
|
||
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.017479 |
|
||
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.009974 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.006886 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.008570 |
|
||
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.010697 |
|
||
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.006653 |
|
||
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.010697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.198035
|
||
|
||
Printed all double excitations greater than 0.005593
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.384007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.385416 37.699075
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.385416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.385383 37.698185
|
||
|
||
Converged root to diff. 0.000033 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.317908683233497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.9514 %
|
||
|
||
Double Excitation Contribution : 90.0486 %
|
||
|
||
||T1||/||T2|| : 0.3324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | -0.221382 |
|
||
| 7 6 | 1 1 | 10 | | -0.221382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.874100 |
|
||
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.227226 |
|
||
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.227226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.063092
|
||
|
||
Printed all double excitations greater than 0.189788
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3975
|
||
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= 1.500387
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3396228005 36.4529907208
|
||
2 1.3996841666 38.0873436288
|
||
3 1.4483564280 39.4117832341
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.363668741275887
|
||
@@ 4 2 -197.303607375216558
|
||
@@ 4 3 -197.254935113817908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.5449 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2946 % / 83.1605 %
|
||
|
||
||T1||/||T2|| : 0.4453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | -0.284739 |
|
||
| 7 6 | 1 1 | 10 | | 0.284739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.847771 |
|
||
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.214040 |
|
||
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.214040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.081351
|
||
|
||
|
||
Printed all double excitations greater than 0.182708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1327 % / 0.4091 %
|
||
|
||
||T1||/||T2|| : 13.5489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.678398 |
|
||
| 7 6 | 1 1 | 10 | | 0.678398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005558 |
|
||
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004040 |
|
||
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.004419 |
|
||
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.006863 |
|
||
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.003011 |
|
||
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006642 |
|
||
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.005010 |
|
||
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004844 |
|
||
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004443 |
|
||
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002951 |
|
||
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003309 |
|
||
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005558 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004844 |
|
||
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004443 |
|
||
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.005010 |
|
||
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007587 |
|
||
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.003182 |
|
||
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.004000 |
|
||
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005819 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004040 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.004419 |
|
||
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.006863 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.003011 |
|
||
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006642 |
|
||
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002951 |
|
||
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003309 |
|
||
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005819 |
|
||
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007587 |
|
||
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.003182 |
|
||
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.004000 |
|
||
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003857 |
|
||
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003857 |
|
||
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.003757 |
|
||
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.004122 |
|
||
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.003757 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004057 |
|
||
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003866 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004494 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003866 |
|
||
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004494 |
|
||
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004057 |
|
||
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003391 |
|
||
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005183 |
|
||
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006232 |
|
||
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006925 |
|
||
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003164 |
|
||
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003154 |
|
||
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003430 |
|
||
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009471 |
|
||
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005214 |
|
||
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003871 |
|
||
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003391 |
|
||
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005183 |
|
||
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006232 |
|
||
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008016 |
|
||
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006253 |
|
||
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011687 |
|
||
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003164 |
|
||
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.007374 |
|
||
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008016 |
|
||
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006253 |
|
||
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009471 |
|
||
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005214 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.007374 |
|
||
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011687 |
|
||
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006925 |
|
||
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003154 |
|
||
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003430 |
|
||
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003871 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.004390 |
|
||
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003531 |
|
||
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003694 |
|
||
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003198 |
|
||
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.004390 |
|
||
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003531 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003694 |
|
||
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003198 |
|
||
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003758 |
|
||
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003295 |
|
||
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003758 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004277 |
|
||
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006145 |
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.008525 |
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.007359 |
|
||
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009750 |
|
||
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011317 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003712 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007219 |
|
||
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004068 |
|
||
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007981 |
|
||
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006145 |
|
||
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.004372 |
|
||
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003077 |
|
||
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006743 |
|
||
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004277 |
|
||
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011787 |
|
||
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005561 |
|
||
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003712 |
|
||
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007219 |
|
||
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006743 |
|
||
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011787 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.008525 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.007359 |
|
||
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.004372 |
|
||
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003077 |
|
||
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004068 |
|
||
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005561 |
|
||
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007981 |
|
||
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009750 |
|
||
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.011317 |
|
||
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003061 |
|
||
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003925 |
|
||
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003061 |
|
||
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004386 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.009504 |
|
||
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006797 |
|
||
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005574 |
|
||
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003711 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.009504 |
|
||
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006797 |
|
||
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003925 |
|
||
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004386 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003711 |
|
||
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.199457
|
||
|
||
|
||
Printed all double excitations greater than 0.002944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.4118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0867 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1718 % / 1.7415 %
|
||
|
||
||T1||/||T2|| : 7.1600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.684623 |
|
||
| 7 6 | 1 1 | 10 | | -0.684623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.107493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198077
|
||
|
||
|
||
Printed all double excitations greater than 0.027664
|
||
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= 1.448356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.341066 36.492251
|
||
2 1.399676 38.087125
|
||
3 1.448431 39.413806
|
||
|
||
Converged root to diff. -0.000074 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.254860773366119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2939 % / 82.7191 %
|
||
|
||
||T1||/||T2|| : 0.4524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | -0.288495 |
|
||
| 7 6 | 1 1 | 10 | | 0.288495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.845256 |
|
||
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.213829 |
|
||
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.213829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.082431
|
||
|
||
|
||
Printed all double excitations greater than 0.182223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1326 % / 0.4088 %
|
||
|
||
||T1||/||T2|| : 13.5544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.678408 |
|
||
| 7 6 | 1 1 | 10 | | 0.678408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005557 |
|
||
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004036 |
|
||
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.004418 |
|
||
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.006855 |
|
||
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.003011 |
|
||
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006637 |
|
||
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.005009 |
|
||
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004841 |
|
||
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004442 |
|
||
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002950 |
|
||
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003309 |
|
||
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005557 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004841 |
|
||
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004442 |
|
||
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.005009 |
|
||
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007585 |
|
||
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.003182 |
|
||
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.004000 |
|
||
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005818 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004036 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.004418 |
|
||
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.006855 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.003011 |
|
||
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006637 |
|
||
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002950 |
|
||
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003309 |
|
||
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005818 |
|
||
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007585 |
|
||
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.003182 |
|
||
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.004000 |
|
||
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003856 |
|
||
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003856 |
|
||
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.003756 |
|
||
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.004122 |
|
||
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.003756 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004057 |
|
||
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003864 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004488 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003864 |
|
||
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004488 |
|
||
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004057 |
|
||
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003391 |
|
||
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005182 |
|
||
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006230 |
|
||
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006924 |
|
||
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003163 |
|
||
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003152 |
|
||
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003430 |
|
||
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009466 |
|
||
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005214 |
|
||
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003871 |
|
||
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003391 |
|
||
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005182 |
|
||
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006230 |
|
||
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008009 |
|
||
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006249 |
|
||
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011684 |
|
||
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003163 |
|
||
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.007371 |
|
||
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008009 |
|
||
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006249 |
|
||
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009466 |
|
||
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005214 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.007371 |
|
||
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011684 |
|
||
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006924 |
|
||
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003152 |
|
||
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003430 |
|
||
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003871 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.004389 |
|
||
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003530 |
|
||
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003694 |
|
||
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003197 |
|
||
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.004389 |
|
||
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003530 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003694 |
|
||
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003197 |
|
||
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003757 |
|
||
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003294 |
|
||
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003757 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004277 |
|
||
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006143 |
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.008521 |
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.007356 |
|
||
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009745 |
|
||
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011313 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003709 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007215 |
|
||
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004065 |
|
||
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007976 |
|
||
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006143 |
|
||
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.004371 |
|
||
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003077 |
|
||
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006741 |
|
||
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004277 |
|
||
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011781 |
|
||
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005561 |
|
||
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003709 |
|
||
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007215 |
|
||
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006741 |
|
||
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011781 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.008521 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.007356 |
|
||
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.004371 |
|
||
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003077 |
|
||
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004065 |
|
||
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005561 |
|
||
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007976 |
|
||
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009745 |
|
||
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.011313 |
|
||
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003060 |
|
||
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003921 |
|
||
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003060 |
|
||
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004382 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.009494 |
|
||
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006791 |
|
||
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005565 |
|
||
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003709 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.009494 |
|
||
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006791 |
|
||
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003921 |
|
||
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004382 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003709 |
|
||
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.002943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.4138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0532 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1717 % / 1.7751 %
|
||
|
||
||T1||/||T2|| : 7.0970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.684505 |
|
||
| 7 6 | 1 1 | 10 | | -0.684505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.108908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198044
|
||
|
||
|
||
Printed all double excitations greater than 0.027905
|
||
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= 1.399676
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.342383 36.528090
|
||
2 1.399669 38.086944
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.303622068535049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.4078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2930 % / 82.2991 %
|
||
|
||
||T1||/||T2|| : 0.4591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | -0.292035 |
|
||
| 7 6 | 1 1 | 10 | | 0.292035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.842861 |
|
||
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.213627 |
|
||
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.213627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.083445
|
||
|
||
|
||
Printed all double excitations greater than 0.181760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4591 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1325 % / 0.4084 %
|
||
|
||
||T1||/||T2|| : 13.5599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.678418 |
|
||
| 7 6 | 1 1 | 10 | | 0.678418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005556 |
|
||
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004034 |
|
||
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.004416 |
|
||
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.006845 |
|
||
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.003011 |
|
||
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006633 |
|
||
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.005009 |
|
||
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004839 |
|
||
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004442 |
|
||
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002949 |
|
||
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003309 |
|
||
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005556 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004839 |
|
||
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004442 |
|
||
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.005009 |
|
||
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007581 |
|
||
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.003181 |
|
||
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.004000 |
|
||
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005818 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004034 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.004416 |
|
||
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.006845 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.003011 |
|
||
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006633 |
|
||
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002949 |
|
||
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003309 |
|
||
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005818 |
|
||
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007581 |
|
||
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.003181 |
|
||
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.004000 |
|
||
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003856 |
|
||
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003856 |
|
||
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.003756 |
|
||
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.004121 |
|
||
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.003756 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004056 |
|
||
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003862 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004483 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003862 |
|
||
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004483 |
|
||
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004056 |
|
||
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003391 |
|
||
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005182 |
|
||
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006228 |
|
||
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006922 |
|
||
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003163 |
|
||
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003150 |
|
||
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003429 |
|
||
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009462 |
|
||
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005214 |
|
||
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003870 |
|
||
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003391 |
|
||
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005182 |
|
||
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006228 |
|
||
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008002 |
|
||
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006245 |
|
||
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011680 |
|
||
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003163 |
|
||
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.007368 |
|
||
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008002 |
|
||
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006245 |
|
||
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009462 |
|
||
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005214 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.007368 |
|
||
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011680 |
|
||
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006922 |
|
||
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003150 |
|
||
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003429 |
|
||
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003870 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.004388 |
|
||
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003530 |
|
||
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003693 |
|
||
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003197 |
|
||
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.004388 |
|
||
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003530 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003693 |
|
||
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003197 |
|
||
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003756 |
|
||
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003294 |
|
||
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003756 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004276 |
|
||
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006141 |
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.008515 |
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.007351 |
|
||
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009742 |
|
||
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011309 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003708 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007213 |
|
||
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004064 |
|
||
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007972 |
|
||
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006141 |
|
||
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.004371 |
|
||
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003077 |
|
||
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006739 |
|
||
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004276 |
|
||
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011775 |
|
||
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005560 |
|
||
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003708 |
|
||
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007213 |
|
||
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006739 |
|
||
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011775 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.008515 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.007351 |
|
||
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.004371 |
|
||
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003077 |
|
||
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004064 |
|
||
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005560 |
|
||
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007972 |
|
||
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009742 |
|
||
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.011309 |
|
||
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003060 |
|
||
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003918 |
|
||
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003060 |
|
||
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004378 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.009483 |
|
||
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006786 |
|
||
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005555 |
|
||
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003708 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.009483 |
|
||
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006786 |
|
||
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003918 |
|
||
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004378 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003708 |
|
||
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.002942
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.342383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.343894 36.569211
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.343894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.343861 36.568308
|
||
|
||
Converged root to diff. 0.000033 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.359430908688296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.9035 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2921 % / 81.8044 %
|
||
|
||
||T1||/||T2|| : 0.4670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | -0.296142 |
|
||
| 7 6 | 1 1 | 10 | | 0.296142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.840046 |
|
||
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.213363 |
|
||
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.213363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.084625
|
||
|
||
|
||
Printed all double excitations greater than 0.181214
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2523
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.380167
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1797029501 32.1013502286
|
||
2 1.2670598535 34.4784524903
|
||
3 1.3806739434 37.5700491437
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.523588591683250
|
||
@@ 5 2 -197.436231688288075
|
||
@@ 5 3 -197.322617598331362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.1014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1145 %
|
||
|
||
Double Excitation Contribution : 2.8855 %
|
||
|
||
||T1||/||T2|| : 5.8014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.940947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.047312 |
|
||
| 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.041148 |
|
||
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.074802 |
|
||
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.041593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.197093
|
||
|
||
Printed all double excitations greater than 0.033973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7909 %
|
||
|
||
Double Excitation Contribution : 2.2091 %
|
||
|
||
||T1||/||T2|| : 6.6533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | -0.696441 |
|
||
| 3 7 | 1 1 | 35 | | 0.696441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.045863 |
|
||
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.197779
|
||
|
||
Printed all double excitations greater than 0.029726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9998 %
|
||
|
||
Double Excitation Contribution : 3.0002 %
|
||
|
||
||T1||/||T2|| : 5.6861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | 0.644738 |
|
||
| 3 7 | 1 1 | 35 | | 0.644738 |
|
||
| 5 1 | 1 3 | 13 | | -0.253076 |
|
||
| 5 1 | 2 3 | 14 | | -0.220668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.045132 |
|
||
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.196977
|
||
|
||
Printed all double excitations greater than 0.034642
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.380674
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.179703 32.101357
|
||
2 1.267060 34.478457
|
||
3 1.380674 37.570057
|
||
|
||
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 -197.322617322723488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.1014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1145 %
|
||
|
||
Double Excitation Contribution : 2.8855 %
|
||
|
||
||T1||/||T2|| : 5.8014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.940948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.047312 |
|
||
| 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.041148 |
|
||
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.074802 |
|
||
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.041593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.197093
|
||
|
||
Printed all double excitations greater than 0.033973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7909 %
|
||
|
||
Double Excitation Contribution : 2.2091 %
|
||
|
||
||T1||/||T2|| : 6.6533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | -0.696441 |
|
||
| 3 7 | 1 1 | 35 | | 0.696441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.045863 |
|
||
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.197779
|
||
|
||
Printed all double excitations greater than 0.029726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9998 %
|
||
|
||
Double Excitation Contribution : 3.0002 %
|
||
|
||
||T1||/||T2|| : 5.6861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | 0.644738 |
|
||
| 3 7 | 1 1 | 35 | | 0.644738 |
|
||
| 5 1 | 1 3 | 13 | | -0.253077 |
|
||
| 5 1 | 2 3 | 14 | | -0.220667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.045132 |
|
||
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.196977
|
||
|
||
Printed all double excitations greater than 0.034642
|
||
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= 1.267060
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.179667 32.100382
|
||
2 1.267043 34.478007
|
||
|
||
Converged root to diff. 0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.436248077598037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.1004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1205 %
|
||
|
||
Double Excitation Contribution : 2.8795 %
|
||
|
||
||T1||/||T2|| : 5.8076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.940979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.047227 |
|
||
| 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.041091 |
|
||
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.074715 |
|
||
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.041547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.197099
|
||
|
||
Printed all double excitations greater than 0.033938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7956 %
|
||
|
||
Double Excitation Contribution : 2.2044 %
|
||
|
||
||T1||/||T2|| : 6.6606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | -0.696462 |
|
||
| 3 7 | 1 1 | 35 | | 0.696462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.045809 |
|
||
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.197783
|
||
|
||
Printed all double excitations greater than 0.029695
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.179667
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.179642 32.099697
|
||
|
||
Converged root to diff. 0.000025 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -197.523649332294156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1250 %
|
||
|
||
Double Excitation Contribution : 2.8750 %
|
||
|
||
||T1||/||T2|| : 5.8123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.941001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.047158 |
|
||
| 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.041047 |
|
||
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.074651 |
|
||
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.041517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.197104
|
||
|
||
Printed all double excitations greater than 0.033912
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5010
|
||
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= 1.222710
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0732541370 29.2047306771
|
||
2 1.1664058714 31.7395183117
|
||
3 1.2231273870 33.2829892664
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.630037404765176
|
||
@@ 5 2 -197.536885670363432
|
||
@@ 5 3 -197.480164154737878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1782 % / 0.5259 %
|
||
|
||
||T1||/||T2|| : 11.8761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.964261 |
|
||
| 5 1 | 2 3 | 14 | | -0.231495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.018016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199295
|
||
|
||
|
||
Printed all double excitations greater than 0.016781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1553 % / 0.3717 %
|
||
|
||
||T1||/||T2|| : 13.7377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | 0.686348 |
|
||
| 3 7 | 1 1 | 35 | | 0.686348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015043 |
|
||
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.199472
|
||
|
||
|
||
Printed all double excitations greater than 0.014520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3462 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1710 % / 0.4828 %
|
||
|
||
||T1||/||T2|| : 12.3273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | -0.698287 |
|
||
| 3 7 | 1 1 | 35 | | 0.698287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016329 |
|
||
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199345
|
||
|
||
|
||
Printed all double excitations greater than 0.016171
|
||
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= 1.223127
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.073254 29.204737
|
||
2 1.166406 31.739524
|
||
3 1.223128 33.282995
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.480163935674113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1782 % / 0.5259 %
|
||
|
||
||T1||/||T2|| : 11.8761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.964261 |
|
||
| 5 1 | 2 3 | 14 | | -0.231495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.018016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199295
|
||
|
||
|
||
Printed all double excitations greater than 0.016781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1553 % / 0.3717 %
|
||
|
||
||T1||/||T2|| : 13.7377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | 0.686348 |
|
||
| 3 7 | 1 1 | 35 | | 0.686348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015043 |
|
||
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.199472
|
||
|
||
|
||
Printed all double excitations greater than 0.014520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3462 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1710 % / 0.4828 %
|
||
|
||
||T1||/||T2|| : 12.3273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | -0.698287 |
|
||
| 3 7 | 1 1 | 35 | | 0.698287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016329 |
|
||
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199345
|
||
|
||
|
||
Printed all double excitations greater than 0.016171
|
||
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= 1.166406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.073246 29.204504
|
||
2 1.166395 31.739223
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.536896507530969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2965 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1780 % / 0.5255 %
|
||
|
||
||T1||/||T2|| : 11.8806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.964273 |
|
||
| 5 1 | 2 3 | 14 | | -0.231462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.018004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199295
|
||
|
||
|
||
Printed all double excitations greater than 0.016775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1552 % / 0.3715 %
|
||
|
||
||T1||/||T2|| : 13.7433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | 0.686353 |
|
||
| 3 7 | 1 1 | 35 | | 0.686353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015036 |
|
||
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.199473
|
||
|
||
|
||
Printed all double excitations greater than 0.014514
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.073246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.073235 29.204203
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -197.630056791417189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2974 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1777 % / 0.5248 %
|
||
|
||
||T1||/||T2|| : 11.8884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.964296 |
|
||
| 5 1 | 2 3 | 14 | | -0.231388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199296
|
||
|
||
|
||
Printed all double excitations greater than 0.016764
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
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= 1.439382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1717596186 31.8852011844
|
||
2 1.2723813650 34.6232581856
|
||
3 1.4400977841 39.1870541018
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.531531923139966
|
||
@@ 6 2 -197.430910176739303
|
||
@@ 6 3 -197.263193757722405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8889 %
|
||
|
||
Double Excitation Contribution : 5.1111 %
|
||
|
||
||T1||/||T2|| : 4.3088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | -0.208392 |
|
||
| 5 2 | 1 1 | 7 | | 0.931270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.066095 |
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.068056 |
|
||
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.068593 |
|
||
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.090937 |
|
||
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.058850 |
|
||
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.046389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194822
|
||
|
||
Printed all double excitations greater than 0.045215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0031 %
|
||
|
||
Double Excitation Contribution : 2.9969 %
|
||
|
||
||T1||/||T2|| : 5.6893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | 0.950720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.064489 |
|
||
| 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.035418 |
|
||
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.043421 |
|
||
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.046930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.196980
|
||
|
||
Printed all double excitations greater than 0.034623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7549 %
|
||
|
||
Double Excitation Contribution : 3.2451 %
|
||
|
||
||T1||/||T2|| : 5.4604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 19 | | 0.964346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.059162 |
|
||
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.036624 |
|
||
| 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.038143 |
|
||
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.044259 |
|
||
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.043633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.196728
|
||
|
||
Printed all double excitations greater than 0.036028
|
||
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= 1.440098
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.171760 31.885213
|
||
2 1.272382 34.623271
|
||
3 1.440098 39.187063
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.263193445254984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8889 %
|
||
|
||
Double Excitation Contribution : 5.1111 %
|
||
|
||
||T1||/||T2|| : 4.3088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | -0.208392 |
|
||
| 5 2 | 1 1 | 7 | | 0.931270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.066095 |
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.068056 |
|
||
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.068593 |
|
||
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.090937 |
|
||
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.058850 |
|
||
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.046389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194822
|
||
|
||
Printed all double excitations greater than 0.045215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0031 %
|
||
|
||
Double Excitation Contribution : 2.9969 %
|
||
|
||
||T1||/||T2|| : 5.6893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | 0.950720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.064489 |
|
||
| 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.035418 |
|
||
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.043421 |
|
||
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.046930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.196980
|
||
|
||
Printed all double excitations greater than 0.034623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7549 %
|
||
|
||
Double Excitation Contribution : 3.2451 %
|
||
|
||
||T1||/||T2|| : 5.4604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 19 | | 0.964346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.059162 |
|
||
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.036624 |
|
||
| 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.038143 |
|
||
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.044259 |
|
||
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.043633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.196728
|
||
|
||
Printed all double excitations greater than 0.036028
|
||
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= 1.272382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.171695 31.883445
|
||
2 1.272306 34.621206
|
||
|
||
Converged root to diff. 0.000076 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.430985584279625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9127 %
|
||
|
||
Double Excitation Contribution : 5.0873 %
|
||
|
||
||T1||/||T2|| : 4.3193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | -0.208496 |
|
||
| 5 2 | 1 1 | 7 | | 0.931405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.065986 |
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.067746 |
|
||
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.068449 |
|
||
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.090590 |
|
||
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.058601 |
|
||
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.046259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.194846
|
||
|
||
Printed all double excitations greater than 0.045110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0178 %
|
||
|
||
Double Excitation Contribution : 2.9822 %
|
||
|
||
||T1||/||T2|| : 5.7037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | 0.950794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.064025 |
|
||
| 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.035383 |
|
||
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.043335 |
|
||
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.046864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.196995
|
||
|
||
Printed all double excitations greater than 0.034538
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.171695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.171658 31.882431
|
||
|
||
Converged root to diff. 0.000037 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -197.531633739508123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9261 %
|
||
|
||
Double Excitation Contribution : 5.0739 %
|
||
|
||
||T1||/||T2|| : 4.3254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | -0.208516 |
|
||
| 5 2 | 1 1 | 7 | | 0.931491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.065919 |
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.067588 |
|
||
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.068366 |
|
||
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.090395 |
|
||
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.058468 |
|
||
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.046184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.194860
|
||
|
||
Printed all double excitations greater than 0.045050
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
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= 1.389987
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1147735837 30.3345322934
|
||
2 1.2610060408 34.3137198684
|
||
3 1.3907306321 37.8437055628
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.588517958065779
|
||
@@ 6 2 -197.442285500935924
|
||
@@ 6 3 -197.312560909669173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2133 % / 0.9789 %
|
||
|
||
||T1||/||T2|| : 9.1041
|
||
|
||
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 | | 0.955239 |
|
||
| 5 2 | 2 1 | 8 | | -0.229516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.031226 |
|
||
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.034517 |
|
||
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024917 |
|
||
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.039182 |
|
||
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.029556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1920 % / 0.6809 %
|
||
|
||
||T1||/||T2|| : 10.6564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | 0.980194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.028914 |
|
||
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.021116 |
|
||
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.019137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199125
|
||
|
||
|
||
Printed all double excitations greater than 0.018686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2401 % / 0.7111 %
|
||
|
||
||T1||/||T2|| : 10.2041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 19 | | 0.965143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.033641 |
|
||
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.019809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.199046
|
||
|
||
|
||
Printed all double excitations greater than 0.019507
|
||
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= 1.390731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.114774 30.334557
|
||
2 1.261007 34.313741
|
||
3 1.390731 37.843722
|
||
|
||
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 -197.312560303707926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2133 % / 0.9789 %
|
||
|
||
||T1||/||T2|| : 9.1041
|
||
|
||
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 | | 0.955239 |
|
||
| 5 2 | 2 1 | 8 | | -0.229516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.031226 |
|
||
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.034517 |
|
||
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024917 |
|
||
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.039182 |
|
||
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.029556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1920 % / 0.6809 %
|
||
|
||
||T1||/||T2|| : 10.6564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | 0.980194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.028914 |
|
||
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.021116 |
|
||
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.019137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199125
|
||
|
||
|
||
Printed all double excitations greater than 0.018686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2401 % / 0.7111 %
|
||
|
||
||T1||/||T2|| : 10.2041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 19 | | 0.965143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.033641 |
|
||
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.019809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.199046
|
||
|
||
|
||
Printed all double excitations greater than 0.019507
|
||
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= 1.261007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.114717 30.332999
|
||
2 1.260945 34.312059
|
||
|
||
Converged root to diff. 0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.442346521460593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2126 % / 0.9752 %
|
||
|
||
||T1||/||T2|| : 9.1206
|
||
|
||
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 | | 0.955278 |
|
||
| 5 2 | 2 1 | 8 | | -0.229369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.031081 |
|
||
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.034451 |
|
||
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024890 |
|
||
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.039074 |
|
||
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.029476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1915 % / 0.6783 %
|
||
|
||
||T1||/||T2|| : 10.6753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | 0.980204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.028719 |
|
||
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.021088 |
|
||
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.019116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199128
|
||
|
||
|
||
Printed all double excitations greater than 0.018653
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.114717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.114658 30.331392
|
||
|
||
Converged root to diff. 0.000059 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -197.588633343421918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8168 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2121 % / 0.9711 %
|
||
|
||
||T1||/||T2|| : 9.1387
|
||
|
||
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 | | 0.955336 |
|
||
| 5 2 | 2 1 | 8 | | -0.229186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.030926 |
|
||
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.034380 |
|
||
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024861 |
|
||
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.038942 |
|
||
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.029361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198813
|
||
|
||
|
||
Printed all double excitations greater than 0.021755
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
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= 1.439382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1717596186 31.8852011844
|
||
2 1.2723813650 34.6232581856
|
||
3 1.4400977841 39.1870541018
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.531531923139966
|
||
@@ 7 2 -197.430910176739303
|
||
@@ 7 3 -197.263193757722405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8889 %
|
||
|
||
Double Excitation Contribution : 5.1111 %
|
||
|
||
||T1||/||T2|| : 4.3088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | -0.208392 |
|
||
| 5 3 | 1 1 | 8 | | 0.931270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.066095 |
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.068056 |
|
||
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.068593 |
|
||
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.090937 |
|
||
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.058850 |
|
||
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.046389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194822
|
||
|
||
Printed all double excitations greater than 0.045215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0031 %
|
||
|
||
Double Excitation Contribution : 2.9969 %
|
||
|
||
||T1||/||T2|| : 5.6893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | 0.950720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.064489 |
|
||
| 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.035418 |
|
||
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.043421 |
|
||
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.046930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.196980
|
||
|
||
Printed all double excitations greater than 0.034623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7549 %
|
||
|
||
Double Excitation Contribution : 3.2451 %
|
||
|
||
||T1||/||T2|| : 5.4604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 20 | | 0.964346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.059162 |
|
||
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.036624 |
|
||
| 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.038143 |
|
||
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.044259 |
|
||
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.043633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.196728
|
||
|
||
Printed all double excitations greater than 0.036028
|
||
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= 1.440098
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.171760 31.885213
|
||
2 1.272382 34.623271
|
||
3 1.440098 39.187063
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.263193445254984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8889 %
|
||
|
||
Double Excitation Contribution : 5.1111 %
|
||
|
||
||T1||/||T2|| : 4.3088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | -0.208392 |
|
||
| 5 3 | 1 1 | 8 | | 0.931270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.066095 |
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.068056 |
|
||
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.068593 |
|
||
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.090937 |
|
||
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.058850 |
|
||
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.046389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194822
|
||
|
||
Printed all double excitations greater than 0.045215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0031 %
|
||
|
||
Double Excitation Contribution : 2.9969 %
|
||
|
||
||T1||/||T2|| : 5.6893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | 0.950720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.064489 |
|
||
| 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.035418 |
|
||
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.043421 |
|
||
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.046930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.196980
|
||
|
||
Printed all double excitations greater than 0.034623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7549 %
|
||
|
||
Double Excitation Contribution : 3.2451 %
|
||
|
||
||T1||/||T2|| : 5.4604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 20 | | 0.964346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.059162 |
|
||
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.036624 |
|
||
| 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.038143 |
|
||
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.044259 |
|
||
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.043633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.196728
|
||
|
||
Printed all double excitations greater than 0.036028
|
||
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= 1.272382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.171695 31.883445
|
||
2 1.272306 34.621206
|
||
|
||
Converged root to diff. 0.000076 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.430985584279625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9127 %
|
||
|
||
Double Excitation Contribution : 5.0873 %
|
||
|
||
||T1||/||T2|| : 4.3193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | -0.208496 |
|
||
| 5 3 | 1 1 | 8 | | 0.931405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.065986 |
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.067746 |
|
||
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.068449 |
|
||
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.090590 |
|
||
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.058601 |
|
||
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.046259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.194846
|
||
|
||
Printed all double excitations greater than 0.045110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0178 %
|
||
|
||
Double Excitation Contribution : 2.9822 %
|
||
|
||
||T1||/||T2|| : 5.7037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | 0.950794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.064025 |
|
||
| 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.035383 |
|
||
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.043335 |
|
||
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.046864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.196995
|
||
|
||
Printed all double excitations greater than 0.034538
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.171695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.171658 31.882431
|
||
|
||
Converged root to diff. 0.000037 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -197.531633739508123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9261 %
|
||
|
||
Double Excitation Contribution : 5.0739 %
|
||
|
||
||T1||/||T2|| : 4.3254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | -0.208516 |
|
||
| 5 3 | 1 1 | 8 | | 0.931491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.065919 |
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.067588 |
|
||
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.068366 |
|
||
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.090395 |
|
||
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.058468 |
|
||
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.046184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.194860
|
||
|
||
Printed all double excitations greater than 0.045050
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
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= 1.389987
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1147735837 30.3345322934
|
||
2 1.2610060408 34.3137198684
|
||
3 1.3907306321 37.8437055628
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.588517958065779
|
||
@@ 7 2 -197.442285500935924
|
||
@@ 7 3 -197.312560909669173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2133 % / 0.9789 %
|
||
|
||
||T1||/||T2|| : 9.1041
|
||
|
||
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 | | 0.955239 |
|
||
| 5 3 | 2 1 | 9 | | -0.229516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.031226 |
|
||
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.034517 |
|
||
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024917 |
|
||
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.039182 |
|
||
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.029556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1920 % / 0.6809 %
|
||
|
||
||T1||/||T2|| : 10.6564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | 0.980194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.028914 |
|
||
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.019137 |
|
||
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.021116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199125
|
||
|
||
|
||
Printed all double excitations greater than 0.018686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2401 % / 0.7111 %
|
||
|
||
||T1||/||T2|| : 10.2041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 20 | | 0.965143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.033641 |
|
||
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.019809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.199046
|
||
|
||
|
||
Printed all double excitations greater than 0.019507
|
||
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= 1.390731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.114774 30.334557
|
||
2 1.261007 34.313741
|
||
3 1.390731 37.843722
|
||
|
||
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 -197.312560303707926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2133 % / 0.9789 %
|
||
|
||
||T1||/||T2|| : 9.1041
|
||
|
||
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 | | 0.955239 |
|
||
| 5 3 | 2 1 | 9 | | -0.229516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.031226 |
|
||
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.034517 |
|
||
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024917 |
|
||
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.039182 |
|
||
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.029556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1920 % / 0.6809 %
|
||
|
||
||T1||/||T2|| : 10.6564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | 0.980194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.028914 |
|
||
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.019137 |
|
||
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.021116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199125
|
||
|
||
|
||
Printed all double excitations greater than 0.018686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2401 % / 0.7111 %
|
||
|
||
||T1||/||T2|| : 10.2041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 20 | | 0.965143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.033641 |
|
||
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.019809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.199046
|
||
|
||
|
||
Printed all double excitations greater than 0.019507
|
||
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= 1.261007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.114717 30.332999
|
||
2 1.260945 34.312059
|
||
|
||
Converged root to diff. 0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.442346521460593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2126 % / 0.9752 %
|
||
|
||
||T1||/||T2|| : 9.1206
|
||
|
||
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 | | 0.955278 |
|
||
| 5 3 | 2 1 | 9 | | -0.229369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.031081 |
|
||
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.034451 |
|
||
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024890 |
|
||
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.039074 |
|
||
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.029476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1915 % / 0.6783 %
|
||
|
||
||T1||/||T2|| : 10.6753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | 0.980204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.028719 |
|
||
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.019116 |
|
||
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.021088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199128
|
||
|
||
|
||
Printed all double excitations greater than 0.018653
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.114717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.114658 30.331392
|
||
|
||
Converged root to diff. 0.000059 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -197.588633343421918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8168 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2121 % / 0.9711 %
|
||
|
||
||T1||/||T2|| : 9.1387
|
||
|
||
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 | | 0.955336 |
|
||
| 5 3 | 2 1 | 9 | | -0.229186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.030926 |
|
||
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.034380 |
|
||
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024861 |
|
||
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.038942 |
|
||
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.029361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198813
|
||
|
||
|
||
Printed all double excitations greater than 0.021755
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1994
|
||
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= 1.849636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2620586256 34.3423621563
|
||
2 1.2671475155 34.4808378945
|
||
3 1.7418945805 47.3993626837
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.441232916188994
|
||
@@ 8 2 -197.436144026292169
|
||
@@ 8 3 -196.961396961257037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8600 %
|
||
|
||
Double Excitation Contribution : 2.1400 %
|
||
|
||
||T1||/||T2|| : 6.7623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.695982 |
|
||
| 3 6 | 1 1 | 10 | | -0.695982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.017820 |
|
||
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017820 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.011340 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011340 |
|
||
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.010872 |
|
||
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010872 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.008017 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008017 |
|
||
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.007156 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007156 |
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.018495 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018495 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.019532 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.019532 |
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.026509 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026509 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.018016 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.018016 |
|
||
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016945 |
|
||
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013064 |
|
||
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.005898 |
|
||
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007203 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013064 |
|
||
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016945 |
|
||
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007203 |
|
||
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005898 |
|
||
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013635 |
|
||
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013635 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006526 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006526 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.012748 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010687 |
|
||
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.007768 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.009294 |
|
||
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.007073 |
|
||
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.022396 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.024596 |
|
||
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.008118 |
|
||
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.008089 |
|
||
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.007073 |
|
||
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.013982 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.024596 |
|
||
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.022396 |
|
||
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.008118 |
|
||
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.013982 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.008089 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.010687 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012748 |
|
||
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.009294 |
|
||
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007768 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.008129 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.020253 |
|
||
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.010043 |
|
||
| 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006556 |
|
||
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.010506 |
|
||
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011680 |
|
||
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009952 |
|
||
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.006104 |
|
||
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009952 |
|
||
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011960 |
|
||
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011640 |
|
||
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011960 |
|
||
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007356 |
|
||
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.006760 |
|
||
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.007756 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007951 |
|
||
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006337 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007951 |
|
||
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006337 |
|
||
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007470 |
|
||
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007935 |
|
||
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008822 |
|
||
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007935 |
|
||
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.009141 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.010810 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.010702 |
|
||
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.009141 |
|
||
| 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.007001 |
|
||
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006539 |
|
||
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.007001 |
|
||
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006539 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008129 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.020253 |
|
||
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | 0.010506 |
|
||
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | 0.010043 |
|
||
| 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | 0.006556 |
|
||
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011680 |
|
||
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.006104 |
|
||
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009952 |
|
||
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009952 |
|
||
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.011640 |
|
||
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011960 |
|
||
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011960 |
|
||
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007356 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007951 |
|
||
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006337 |
|
||
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.006760 |
|
||
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007756 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007951 |
|
||
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006337 |
|
||
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007470 |
|
||
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008822 |
|
||
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007935 |
|
||
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007935 |
|
||
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.007001 |
|
||
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.010810 |
|
||
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.010702 |
|
||
| 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.007001 |
|
||
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006539 |
|
||
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.009141 |
|
||
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009141 |
|
||
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006539 |
|
||
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.010615 |
|
||
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.006518 |
|
||
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007073 |
|
||
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006957 |
|
||
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.005891 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015489 |
|
||
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.008118 |
|
||
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010615 |
|
||
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.017688 |
|
||
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.021305 |
|
||
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.007073 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015412 |
|
||
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017688 |
|
||
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015489 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.015412 |
|
||
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.021305 |
|
||
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006518 |
|
||
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006957 |
|
||
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005891 |
|
||
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.197848
|
||
|
||
Printed all double excitations greater than 0.005852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7682 %
|
||
|
||
Double Excitation Contribution : 2.2318 %
|
||
|
||
||T1||/||T2|| : 6.6187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.696336 |
|
||
| 3 6 | 1 1 | 10 | | 0.696336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.017653 |
|
||
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017653 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.011689 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011689 |
|
||
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.010719 |
|
||
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010719 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.008292 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008292 |
|
||
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007229 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007229 |
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.018723 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018723 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.020014 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.020014 |
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.026758 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026758 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.018634 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.018634 |
|
||
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.017639 |
|
||
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013455 |
|
||
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007503 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013455 |
|
||
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.017639 |
|
||
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007503 |
|
||
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014235 |
|
||
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014235 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006722 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006722 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.012863 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010248 |
|
||
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.007957 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.010305 |
|
||
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.023391 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.029711 |
|
||
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | 0.009048 |
|
||
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.007881 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.029711 |
|
||
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.023391 |
|
||
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.007881 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.009048 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.010248 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012863 |
|
||
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010305 |
|
||
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007957 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.008295 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.012902 |
|
||
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.007590 |
|
||
| 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006473 |
|
||
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.007741 |
|
||
| 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.006968 |
|
||
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011512 |
|
||
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009827 |
|
||
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009782 |
|
||
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008499 |
|
||
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011064 |
|
||
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011821 |
|
||
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007204 |
|
||
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.007096 |
|
||
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007647 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007913 |
|
||
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006261 |
|
||
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007761 |
|
||
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.007769 |
|
||
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007630 |
|
||
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.009091 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.019067 |
|
||
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.010245 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.018460 |
|
||
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.009201 |
|
||
| 1 5 6 7 | 1 4 1 1 | 18 21 | 946 | -0.006075 |
|
||
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006742 |
|
||
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006432 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008295 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.012902 |
|
||
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.007741 |
|
||
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.007590 |
|
||
| 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | -0.006473 |
|
||
| 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.006968 |
|
||
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011512 |
|
||
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009782 |
|
||
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009827 |
|
||
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011064 |
|
||
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011821 |
|
||
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008499 |
|
||
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007204 |
|
||
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.007096 |
|
||
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007647 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007913 |
|
||
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006261 |
|
||
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.007769 |
|
||
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007630 |
|
||
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007761 |
|
||
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006742 |
|
||
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.019067 |
|
||
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.018460 |
|
||
| 3 5 5 6 | 2 6 2 1 | 17 22 | 1497 | -0.006075 |
|
||
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.010245 |
|
||
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.009201 |
|
||
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006432 |
|
||
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009091 |
|
||
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.010794 |
|
||
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.006241 |
|
||
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007030 |
|
||
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007099 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021501 |
|
||
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.008044 |
|
||
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010794 |
|
||
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017591 |
|
||
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.022053 |
|
||
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.007030 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.013362 |
|
||
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017591 |
|
||
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021501 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.013362 |
|
||
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.022053 |
|
||
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006241 |
|
||
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007099 |
|
||
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.197756
|
||
|
||
Printed all double excitations greater than 0.005976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.3994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9112 %
|
||
|
||
Double Excitation Contribution : 99.0888 %
|
||
|
||
||T1||/||T2|| : 0.0959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.020052 |
|
||
| 3 6 | 1 1 | 10 | | -0.020052 |
|
||
| 6 3 | 1 1 | 6 | | 0.063632 |
|
||
| 7 2 | 1 1 | 4 | | -0.063632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.654537 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.654537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9305
|
||
|
||
Printed all single excitations greater than 0.019091
|
||
|
||
Printed all double excitations greater than 0.199087
|
||
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= 1.741895
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.262034 34.341690
|
||
2 1.267124 34.480197
|
||
3 1.743940 47.455029
|
||
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= 1.743940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.262035 34.341716
|
||
2 1.267125 34.480221
|
||
3 1.743902 47.453996
|
||
|
||
Converged root to diff. 0.000038 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -196.959389222309994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8648 %
|
||
|
||
Double Excitation Contribution : 2.1352 %
|
||
|
||
||T1||/||T2|| : 6.7701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.696006 |
|
||
| 3 6 | 1 1 | 10 | | -0.696006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.017807 |
|
||
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017807 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.011324 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011324 |
|
||
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.010871 |
|
||
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010871 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.008016 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008016 |
|
||
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.007157 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007157 |
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.018459 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018459 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.019487 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.019487 |
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.026486 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026486 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017993 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.017993 |
|
||
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016936 |
|
||
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013056 |
|
||
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.005882 |
|
||
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007189 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013056 |
|
||
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016936 |
|
||
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007189 |
|
||
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005882 |
|
||
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013625 |
|
||
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013625 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006515 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006515 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.012745 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010684 |
|
||
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.007766 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.009291 |
|
||
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.007071 |
|
||
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.022368 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.024562 |
|
||
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.008115 |
|
||
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.008054 |
|
||
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.007071 |
|
||
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.013943 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.024562 |
|
||
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.022368 |
|
||
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.008115 |
|
||
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.013943 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.008054 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.010684 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012745 |
|
||
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.009291 |
|
||
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007766 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.008123 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.020162 |
|
||
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.010015 |
|
||
| 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006550 |
|
||
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.010474 |
|
||
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011677 |
|
||
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009950 |
|
||
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.006098 |
|
||
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009950 |
|
||
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011958 |
|
||
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011620 |
|
||
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011958 |
|
||
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007353 |
|
||
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.006755 |
|
||
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.007754 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007949 |
|
||
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006335 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007949 |
|
||
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006335 |
|
||
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007457 |
|
||
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007934 |
|
||
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008809 |
|
||
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007934 |
|
||
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.009140 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.010773 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.010660 |
|
||
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.009140 |
|
||
| 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.006996 |
|
||
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006538 |
|
||
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006996 |
|
||
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006538 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008123 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.020162 |
|
||
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | 0.010474 |
|
||
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | 0.010015 |
|
||
| 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | 0.006550 |
|
||
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011677 |
|
||
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.006098 |
|
||
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009950 |
|
||
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009950 |
|
||
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.011620 |
|
||
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011958 |
|
||
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011958 |
|
||
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007353 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007949 |
|
||
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006335 |
|
||
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.006755 |
|
||
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007754 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007949 |
|
||
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006335 |
|
||
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007457 |
|
||
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008809 |
|
||
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007934 |
|
||
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007934 |
|
||
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.006996 |
|
||
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.010773 |
|
||
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.010660 |
|
||
| 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.006996 |
|
||
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006538 |
|
||
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.009140 |
|
||
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009140 |
|
||
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006538 |
|
||
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.010604 |
|
||
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.006524 |
|
||
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007071 |
|
||
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006945 |
|
||
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.005890 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015467 |
|
||
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.008115 |
|
||
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010604 |
|
||
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.017661 |
|
||
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.021288 |
|
||
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.007071 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015398 |
|
||
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017661 |
|
||
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015467 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.015398 |
|
||
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.021288 |
|
||
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006524 |
|
||
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006945 |
|
||
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005890 |
|
||
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.197853
|
||
|
||
Printed all double excitations greater than 0.005845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7737 %
|
||
|
||
Double Excitation Contribution : 2.2263 %
|
||
|
||
||T1||/||T2|| : 6.6271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.696361 |
|
||
| 3 6 | 1 1 | 10 | | 0.696361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.017641 |
|
||
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017641 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.011674 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011674 |
|
||
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.010719 |
|
||
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010719 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.008292 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008292 |
|
||
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007231 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007231 |
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.018682 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018682 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.019962 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.019962 |
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.026734 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026734 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.018611 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.018611 |
|
||
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.017631 |
|
||
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013448 |
|
||
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007487 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013448 |
|
||
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.017631 |
|
||
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007487 |
|
||
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014225 |
|
||
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014225 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006711 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006711 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.012861 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010247 |
|
||
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.007956 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.010302 |
|
||
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.023357 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.029672 |
|
||
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | 0.009005 |
|
||
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.007841 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.029672 |
|
||
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.023357 |
|
||
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.007841 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.009005 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.010247 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012861 |
|
||
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010302 |
|
||
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007956 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.008289 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.012827 |
|
||
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.007564 |
|
||
| 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006465 |
|
||
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.007712 |
|
||
| 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.006968 |
|
||
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011509 |
|
||
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009826 |
|
||
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009780 |
|
||
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008499 |
|
||
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011039 |
|
||
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011819 |
|
||
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007202 |
|
||
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.007089 |
|
||
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007644 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007911 |
|
||
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006259 |
|
||
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007760 |
|
||
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.007754 |
|
||
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007628 |
|
||
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.009089 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.018997 |
|
||
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.010229 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.018394 |
|
||
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.009189 |
|
||
| 1 5 6 7 | 1 4 1 1 | 18 21 | 946 | -0.006073 |
|
||
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006738 |
|
||
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006431 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008289 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.012827 |
|
||
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.007712 |
|
||
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.007564 |
|
||
| 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | -0.006465 |
|
||
| 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.006968 |
|
||
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011509 |
|
||
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009780 |
|
||
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009826 |
|
||
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011039 |
|
||
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011819 |
|
||
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008499 |
|
||
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007202 |
|
||
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.007089 |
|
||
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007644 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007911 |
|
||
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006259 |
|
||
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.007754 |
|
||
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007628 |
|
||
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007760 |
|
||
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006738 |
|
||
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.018997 |
|
||
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.018394 |
|
||
| 3 5 5 6 | 2 6 2 1 | 17 22 | 1497 | -0.006073 |
|
||
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.010229 |
|
||
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.009189 |
|
||
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006431 |
|
||
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009089 |
|
||
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.010783 |
|
||
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.006246 |
|
||
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007028 |
|
||
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007087 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021475 |
|
||
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.008041 |
|
||
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010783 |
|
||
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017565 |
|
||
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.022032 |
|
||
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.007028 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.013353 |
|
||
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017565 |
|
||
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021475 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.013353 |
|
||
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.022032 |
|
||
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006246 |
|
||
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007087 |
|
||
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.197761
|
||
|
||
Printed all double excitations greater than 0.005968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.4540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9280 %
|
||
|
||
Double Excitation Contribution : 99.0720 %
|
||
|
||
||T1||/||T2|| : 0.0968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.019933 |
|
||
| 3 6 | 1 1 | 10 | | -0.019933 |
|
||
| 6 3 | 1 1 | 6 | | 0.064321 |
|
||
| 7 2 | 1 1 | 4 | | -0.064321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.654239 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.654239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9301
|
||
|
||
Printed all single excitations greater than 0.019266
|
||
|
||
Printed all double excitations greater than 0.199070
|
||
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= 1.267125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.261955 34.339541
|
||
2 1.267044 34.478012
|
||
|
||
Converged root to diff. 0.000081 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.436247875458918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8841 %
|
||
|
||
Double Excitation Contribution : 2.1159 %
|
||
|
||
||T1||/||T2|| : 6.8016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.696099 |
|
||
| 3 6 | 1 1 | 10 | | -0.696099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.017758 |
|
||
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017758 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.011267 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011267 |
|
||
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.010860 |
|
||
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010860 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.008009 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008009 |
|
||
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.007157 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007157 |
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.018318 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018318 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.019308 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.019308 |
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.026398 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026398 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017911 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.017911 |
|
||
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016900 |
|
||
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013026 |
|
||
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.005821 |
|
||
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007137 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013026 |
|
||
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016900 |
|
||
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007137 |
|
||
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005821 |
|
||
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013587 |
|
||
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013587 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006476 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006476 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.012723 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010661 |
|
||
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.007752 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.009273 |
|
||
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.007063 |
|
||
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.022261 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.024434 |
|
||
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.008106 |
|
||
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.007917 |
|
||
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.007063 |
|
||
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.013790 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.024434 |
|
||
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.022261 |
|
||
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.008106 |
|
||
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.013790 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.007917 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.010661 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012723 |
|
||
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.009273 |
|
||
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007752 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.008100 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.019822 |
|
||
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.009901 |
|
||
| 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006520 |
|
||
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.010361 |
|
||
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011665 |
|
||
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009941 |
|
||
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.006076 |
|
||
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009941 |
|
||
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011948 |
|
||
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011536 |
|
||
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011948 |
|
||
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007344 |
|
||
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.006736 |
|
||
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.007746 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007941 |
|
||
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006328 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007941 |
|
||
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006328 |
|
||
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007408 |
|
||
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007930 |
|
||
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008759 |
|
||
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007930 |
|
||
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.009135 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.010539 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.010459 |
|
||
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.009135 |
|
||
| 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.006976 |
|
||
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006532 |
|
||
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006976 |
|
||
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006532 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008100 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.019822 |
|
||
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | 0.010361 |
|
||
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | 0.009901 |
|
||
| 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | 0.006520 |
|
||
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011665 |
|
||
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.006076 |
|
||
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009941 |
|
||
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009941 |
|
||
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.011536 |
|
||
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011948 |
|
||
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011948 |
|
||
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007344 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007941 |
|
||
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006328 |
|
||
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.006736 |
|
||
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007746 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007941 |
|
||
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006328 |
|
||
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007408 |
|
||
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008759 |
|
||
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007930 |
|
||
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007930 |
|
||
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.006976 |
|
||
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.010539 |
|
||
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.010459 |
|
||
| 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.006976 |
|
||
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006532 |
|
||
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.009135 |
|
||
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009135 |
|
||
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006532 |
|
||
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.010569 |
|
||
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.006548 |
|
||
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007063 |
|
||
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006903 |
|
||
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.005890 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015392 |
|
||
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.008106 |
|
||
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010569 |
|
||
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.017565 |
|
||
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.021212 |
|
||
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.007063 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015339 |
|
||
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017565 |
|
||
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015392 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.015339 |
|
||
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.021212 |
|
||
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006548 |
|
||
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006903 |
|
||
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005890 |
|
||
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.197873
|
||
|
||
Printed all double excitations greater than 0.005818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7957 %
|
||
|
||
Double Excitation Contribution : 2.2043 %
|
||
|
||
||T1||/||T2|| : 6.6608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.696463 |
|
||
| 3 6 | 1 1 | 10 | | 0.696463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.017596 |
|
||
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017596 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.011612 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011612 |
|
||
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.010710 |
|
||
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010710 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.008283 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008283 |
|
||
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007231 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007231 |
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.018539 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018539 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.019784 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.019784 |
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.026644 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026644 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.018528 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.018528 |
|
||
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.017597 |
|
||
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013420 |
|
||
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007432 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013420 |
|
||
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.017597 |
|
||
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007432 |
|
||
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014187 |
|
||
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014187 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006668 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006668 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.012839 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010228 |
|
||
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.007943 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.010282 |
|
||
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.023235 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.029532 |
|
||
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | 0.008858 |
|
||
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.007703 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.029532 |
|
||
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.023235 |
|
||
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.007703 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.008858 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.010228 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012839 |
|
||
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010282 |
|
||
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007943 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.008266 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.012474 |
|
||
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.007441 |
|
||
| 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006424 |
|
||
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.007581 |
|
||
| 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.006964 |
|
||
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011496 |
|
||
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009817 |
|
||
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009770 |
|
||
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008494 |
|
||
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.010959 |
|
||
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011807 |
|
||
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007192 |
|
||
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.007067 |
|
||
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007631 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007903 |
|
||
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006251 |
|
||
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007752 |
|
||
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.007701 |
|
||
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007620 |
|
||
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.009077 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.018677 |
|
||
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.010153 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.018070 |
|
||
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.009116 |
|
||
| 1 5 6 7 | 1 4 1 1 | 18 21 | 946 | -0.006060 |
|
||
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006722 |
|
||
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006425 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008266 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.012474 |
|
||
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.007581 |
|
||
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.007441 |
|
||
| 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | -0.006424 |
|
||
| 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.006964 |
|
||
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011496 |
|
||
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009770 |
|
||
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009817 |
|
||
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.010959 |
|
||
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011807 |
|
||
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008494 |
|
||
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007192 |
|
||
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.007067 |
|
||
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007631 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007903 |
|
||
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006251 |
|
||
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.007701 |
|
||
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007620 |
|
||
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007752 |
|
||
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006722 |
|
||
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.018677 |
|
||
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.018070 |
|
||
| 3 5 5 6 | 2 6 2 1 | 17 22 | 1497 | -0.006060 |
|
||
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.010153 |
|
||
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.009116 |
|
||
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006425 |
|
||
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009077 |
|
||
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.010748 |
|
||
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.006274 |
|
||
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007021 |
|
||
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007044 |
|
||
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.005951 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021384 |
|
||
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.008032 |
|
||
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010748 |
|
||
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017475 |
|
||
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.021957 |
|
||
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.007021 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.013314 |
|
||
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017475 |
|
||
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021384 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.013314 |
|
||
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.021957 |
|
||
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006274 |
|
||
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007044 |
|
||
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005951 |
|
||
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.197783
|
||
|
||
Printed all double excitations greater than 0.005939
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.261955
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.261953 34.339490
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.441338475150587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8841 %
|
||
|
||
Double Excitation Contribution : 2.1159 %
|
||
|
||
||T1||/||T2|| : 6.8016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.696099 |
|
||
| 3 6 | 1 1 | 10 | | -0.696099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.017758 |
|
||
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017758 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.011267 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011267 |
|
||
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.010860 |
|
||
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010860 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.008009 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008009 |
|
||
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.007157 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007157 |
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.018318 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018318 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.019308 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.019308 |
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.026398 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026398 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017911 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.017911 |
|
||
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016900 |
|
||
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013026 |
|
||
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.005821 |
|
||
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007137 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013026 |
|
||
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016900 |
|
||
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007137 |
|
||
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005821 |
|
||
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013587 |
|
||
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013587 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006476 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006476 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.012723 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010661 |
|
||
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.007752 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.009273 |
|
||
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.007063 |
|
||
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.022261 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.024434 |
|
||
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.008106 |
|
||
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.007917 |
|
||
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.007063 |
|
||
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.013790 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.024434 |
|
||
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.022261 |
|
||
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.008106 |
|
||
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.013790 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.007917 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.010661 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012723 |
|
||
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.009273 |
|
||
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007752 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.008100 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.019822 |
|
||
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.009901 |
|
||
| 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006520 |
|
||
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.010361 |
|
||
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011665 |
|
||
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009941 |
|
||
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.006076 |
|
||
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009941 |
|
||
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011948 |
|
||
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011536 |
|
||
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011948 |
|
||
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007344 |
|
||
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.006736 |
|
||
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.007746 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007941 |
|
||
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006328 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007941 |
|
||
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006328 |
|
||
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007408 |
|
||
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007930 |
|
||
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008759 |
|
||
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007930 |
|
||
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.009135 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.010539 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.010459 |
|
||
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.009135 |
|
||
| 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.006976 |
|
||
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006532 |
|
||
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006976 |
|
||
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006532 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008100 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.019822 |
|
||
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | 0.010361 |
|
||
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | 0.009901 |
|
||
| 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | 0.006520 |
|
||
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011665 |
|
||
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.006076 |
|
||
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009941 |
|
||
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009941 |
|
||
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.011536 |
|
||
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011948 |
|
||
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011948 |
|
||
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007344 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007941 |
|
||
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006328 |
|
||
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.006736 |
|
||
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007746 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007941 |
|
||
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006328 |
|
||
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007408 |
|
||
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008759 |
|
||
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007930 |
|
||
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007930 |
|
||
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.006976 |
|
||
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.010539 |
|
||
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.010459 |
|
||
| 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.006976 |
|
||
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006532 |
|
||
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.009135 |
|
||
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009135 |
|
||
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006532 |
|
||
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.010569 |
|
||
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.006548 |
|
||
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007063 |
|
||
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006903 |
|
||
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.005890 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015392 |
|
||
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.008106 |
|
||
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010569 |
|
||
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.017565 |
|
||
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.021212 |
|
||
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.007063 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015339 |
|
||
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017565 |
|
||
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015392 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.015339 |
|
||
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.021212 |
|
||
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006548 |
|
||
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006903 |
|
||
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005890 |
|
||
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.197873
|
||
|
||
Printed all double excitations greater than 0.005818
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3975
|
||
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= 1.854726
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2232275424 33.2857146325
|
||
2 1.2619548181 34.3395374098
|
||
3 1.7489017963 47.5900387253
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.480063999372618
|
||
@@ 8 2 -197.441336723718507
|
||
@@ 8 3 -196.954389745450214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3380 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1733 % / 0.4887 %
|
||
|
||
||T1||/||T2|| : 12.2496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.698216 |
|
||
| 3 6 | 1 1 | 10 | | 0.698216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008690 |
|
||
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.008690 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004375 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005198 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004375 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005198 |
|
||
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005288 |
|
||
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005288 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003769 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003769 |
|
||
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003552 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003552 |
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.009026 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.009026 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007603 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.009088 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.007603 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.009088 |
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013094 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013094 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007841 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008126 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007841 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008126 |
|
||
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008225 |
|
||
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006060 |
|
||
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003647 |
|
||
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003676 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.003914 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006060 |
|
||
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008225 |
|
||
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003676 |
|
||
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006808 |
|
||
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006808 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003511 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003511 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006305 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004705 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005181 |
|
||
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003367 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003584 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004426 |
|
||
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007641 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.003745 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.011747 |
|
||
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008260 |
|
||
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.005498 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011747 |
|
||
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.007641 |
|
||
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.005498 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010675 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008260 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004705 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005181 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004931 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006305 |
|
||
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004426 |
|
||
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003367 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004728 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004264 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010194 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.008878 |
|
||
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.004455 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003427 |
|
||
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011481 |
|
||
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.004675 |
|
||
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005680 |
|
||
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004982 |
|
||
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005805 |
|
||
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004697 |
|
||
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005926 |
|
||
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.009313 |
|
||
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004088 |
|
||
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004128 |
|
||
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003617 |
|
||
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003897 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003977 |
|
||
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003625 |
|
||
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003733 |
|
||
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004325 |
|
||
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004043 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.005144 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.005076 |
|
||
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005387 |
|
||
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004590 |
|
||
| 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003429 |
|
||
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003277 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.004728 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004264 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.010194 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003427 |
|
||
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011481 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.008878 |
|
||
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004675 |
|
||
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004455 |
|
||
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005680 |
|
||
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005805 |
|
||
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004697 |
|
||
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004982 |
|
||
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009313 |
|
||
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004088 |
|
||
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004128 |
|
||
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005926 |
|
||
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003617 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003977 |
|
||
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003897 |
|
||
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003625 |
|
||
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004325 |
|
||
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004043 |
|
||
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003733 |
|
||
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.005144 |
|
||
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.005076 |
|
||
| 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003429 |
|
||
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004590 |
|
||
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003277 |
|
||
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003914 |
|
||
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003647 |
|
||
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005551 |
|
||
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003539 |
|
||
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003633 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003745 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008045 |
|
||
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004931 |
|
||
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004047 |
|
||
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.003584 |
|
||
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.005551 |
|
||
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004922 |
|
||
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011971 |
|
||
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003539 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010675 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.007227 |
|
||
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004922 |
|
||
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008045 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007227 |
|
||
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011971 |
|
||
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003633 |
|
||
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.004047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199337
|
||
|
||
|
||
Printed all double excitations greater than 0.003255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2200 % / 0.5731 %
|
||
|
||
||T1||/||T2|| : 11.1837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | -0.700600 |
|
||
| 3 6 | 1 1 | 10 | | 0.700600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008798 |
|
||
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.008798 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004803 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005680 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.004803 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.005680 |
|
||
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005337 |
|
||
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005337 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.004094 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004094 |
|
||
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003649 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003649 |
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.009420 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.009420 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007963 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.009787 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.007963 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.009787 |
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013484 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.013484 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.008481 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008894 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.008481 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.008894 |
|
||
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008689 |
|
||
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006363 |
|
||
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003598 |
|
||
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.003950 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.004163 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006363 |
|
||
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008689 |
|
||
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003950 |
|
||
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007210 |
|
||
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007210 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003845 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003845 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006479 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005133 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005075 |
|
||
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003639 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004373 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005107 |
|
||
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003579 |
|
||
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.008247 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.004663 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.014558 |
|
||
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.004087 |
|
||
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.009185 |
|
||
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003579 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.014558 |
|
||
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.008247 |
|
||
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.004087 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.011816 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.009185 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005133 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005075 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005106 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.006479 |
|
||
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005107 |
|
||
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003639 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004640 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004310 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010575 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.007406 |
|
||
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | 0.004152 |
|
||
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011735 |
|
||
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | 0.004135 |
|
||
| 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | -0.003580 |
|
||
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005901 |
|
||
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004946 |
|
||
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005959 |
|
||
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004946 |
|
||
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004328 |
|
||
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.010241 |
|
||
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.004306 |
|
||
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004328 |
|
||
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003669 |
|
||
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003976 |
|
||
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003882 |
|
||
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004191 |
|
||
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003882 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.010449 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.009935 |
|
||
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | -0.005318 |
|
||
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.005084 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.011760 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.010074 |
|
||
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.005803 |
|
||
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.004879 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.004640 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | 0.004310 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.010575 |
|
||
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.011735 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.007406 |
|
||
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004135 |
|
||
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004152 |
|
||
| 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | 0.003580 |
|
||
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005901 |
|
||
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005959 |
|
||
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004946 |
|
||
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004946 |
|
||
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.010241 |
|
||
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004306 |
|
||
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004328 |
|
||
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004328 |
|
||
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003669 |
|
||
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003976 |
|
||
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004191 |
|
||
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003882 |
|
||
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003882 |
|
||
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.009935 |
|
||
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.010074 |
|
||
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.005084 |
|
||
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.004879 |
|
||
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004163 |
|
||
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003598 |
|
||
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005652 |
|
||
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003579 |
|
||
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003678 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.004663 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.011072 |
|
||
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005106 |
|
||
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004087 |
|
||
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.004373 |
|
||
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.005652 |
|
||
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004761 |
|
||
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012569 |
|
||
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003579 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.011816 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.006248 |
|
||
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.004761 |
|
||
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.011072 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.006248 |
|
||
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012569 |
|
||
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003678 |
|
||
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.199205
|
||
|
||
|
||
Printed all double excitations greater than 0.003562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.5900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.7069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3386 % / 94.9545 %
|
||
|
||
||T1||/||T2|| : 0.2222
|
||
|
||
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 | | 0.149715 |
|
||
| 7 2 | 1 1 | 4 | | 0.149715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.640539 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.640539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9303
|
||
|
||
|
||
Printed all single excitations greater than 0.043391
|
||
|
||
|
||
Printed all double excitations greater than 0.195236
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.748902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.223209 33.285203
|
||
2 1.261933 34.338933
|
||
3 1.750888 47.644078
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.750888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.223210 33.285239
|
||
2 1.261934 34.338976
|
||
3 1.750853 47.643129
|
||
|
||
Converged root to diff. 0.000035 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -196.952438731271968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3394 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1729 % / 0.4877 %
|
||
|
||
||T1||/||T2|| : 12.2632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.698228 |
|
||
| 3 6 | 1 1 | 10 | | 0.698228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008682 |
|
||
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.008682 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004368 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005189 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004368 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005189 |
|
||
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005286 |
|
||
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005286 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003767 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003767 |
|
||
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003552 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003552 |
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.009011 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.009011 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007586 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.009070 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.007586 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.009070 |
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013083 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013083 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007830 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008115 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007830 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008115 |
|
||
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008220 |
|
||
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006055 |
|
||
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003642 |
|
||
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003670 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.003904 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006055 |
|
||
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008220 |
|
||
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003670 |
|
||
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006802 |
|
||
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006802 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003505 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003505 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006301 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004701 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005177 |
|
||
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003363 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003579 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004422 |
|
||
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007630 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.003739 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.011732 |
|
||
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008242 |
|
||
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.005483 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011732 |
|
||
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.007630 |
|
||
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.005483 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010655 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008242 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004701 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005177 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004928 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006301 |
|
||
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004422 |
|
||
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003363 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004723 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004261 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010178 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.008843 |
|
||
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.004446 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003425 |
|
||
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011469 |
|
||
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.004666 |
|
||
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005679 |
|
||
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004980 |
|
||
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005799 |
|
||
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004695 |
|
||
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005925 |
|
||
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.009298 |
|
||
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004082 |
|
||
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004127 |
|
||
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003616 |
|
||
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003895 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003976 |
|
||
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003620 |
|
||
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003731 |
|
||
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004320 |
|
||
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004041 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.005137 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.005067 |
|
||
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005385 |
|
||
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004588 |
|
||
| 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003427 |
|
||
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003276 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.004723 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004261 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.010178 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003425 |
|
||
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011469 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.008843 |
|
||
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004666 |
|
||
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004446 |
|
||
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005679 |
|
||
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005799 |
|
||
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004695 |
|
||
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004980 |
|
||
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009298 |
|
||
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004082 |
|
||
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004127 |
|
||
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005925 |
|
||
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003616 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003976 |
|
||
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003895 |
|
||
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003620 |
|
||
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004320 |
|
||
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004041 |
|
||
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003731 |
|
||
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.005137 |
|
||
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.005067 |
|
||
| 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003427 |
|
||
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004588 |
|
||
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003276 |
|
||
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003904 |
|
||
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003642 |
|
||
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005547 |
|
||
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003538 |
|
||
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003628 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003739 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008036 |
|
||
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004928 |
|
||
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004046 |
|
||
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.003579 |
|
||
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.005547 |
|
||
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004913 |
|
||
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011961 |
|
||
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003538 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010655 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.007222 |
|
||
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004913 |
|
||
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008036 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007222 |
|
||
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011961 |
|
||
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003628 |
|
||
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.004046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199338
|
||
|
||
|
||
Printed all double excitations greater than 0.003251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2091 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2193 % / 0.5716 %
|
||
|
||
||T1||/||T2|| : 11.2000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | -0.700615 |
|
||
| 3 6 | 1 1 | 10 | | 0.700615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008792 |
|
||
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.008792 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004798 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005673 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.004798 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.005673 |
|
||
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005337 |
|
||
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005337 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.004094 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004094 |
|
||
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003649 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003649 |
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.009400 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.009400 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007939 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.009762 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.007939 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.009762 |
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013472 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.013472 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.008470 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008883 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.008470 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.008883 |
|
||
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008684 |
|
||
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006359 |
|
||
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003593 |
|
||
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.003943 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.004151 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006359 |
|
||
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008684 |
|
||
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003943 |
|
||
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007206 |
|
||
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007206 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003840 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003840 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006478 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005132 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005075 |
|
||
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003639 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004372 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005106 |
|
||
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003578 |
|
||
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.008231 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.004657 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.014538 |
|
||
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.004085 |
|
||
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.009160 |
|
||
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003578 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.014538 |
|
||
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.008231 |
|
||
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.004085 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.011790 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.009160 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005132 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005075 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005106 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.006478 |
|
||
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005106 |
|
||
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003639 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004637 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004306 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010551 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.007369 |
|
||
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | 0.004140 |
|
||
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011723 |
|
||
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | 0.004122 |
|
||
| 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | -0.003581 |
|
||
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005900 |
|
||
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004945 |
|
||
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005953 |
|
||
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004945 |
|
||
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004328 |
|
||
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.010223 |
|
||
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.004298 |
|
||
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004328 |
|
||
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003668 |
|
||
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003975 |
|
||
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003881 |
|
||
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004182 |
|
||
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003881 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.010407 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.009891 |
|
||
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | -0.005309 |
|
||
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.005075 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.011710 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.010035 |
|
||
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.005792 |
|
||
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.004874 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.004637 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | 0.004306 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.010551 |
|
||
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.011723 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.007369 |
|
||
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004122 |
|
||
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004140 |
|
||
| 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | 0.003581 |
|
||
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005900 |
|
||
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005953 |
|
||
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004945 |
|
||
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004945 |
|
||
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.010223 |
|
||
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004298 |
|
||
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004328 |
|
||
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004328 |
|
||
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003668 |
|
||
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003975 |
|
||
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004182 |
|
||
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003881 |
|
||
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003881 |
|
||
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.009891 |
|
||
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.010035 |
|
||
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.005075 |
|
||
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.004874 |
|
||
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004151 |
|
||
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003593 |
|
||
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005646 |
|
||
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003578 |
|
||
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003672 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.004657 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.011057 |
|
||
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005106 |
|
||
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004085 |
|
||
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.004372 |
|
||
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.005646 |
|
||
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004749 |
|
||
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012556 |
|
||
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003578 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.011790 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.006244 |
|
||
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.004749 |
|
||
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.011057 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.006244 |
|
||
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012556 |
|
||
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003672 |
|
||
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.199208
|
||
|
||
|
||
Printed all double excitations greater than 0.003557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.6431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3383 % / 94.8498 %
|
||
|
||
||T1||/||T2|| : 0.2248
|
||
|
||
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 | | 0.151503 |
|
||
| 7 2 | 1 1 | 4 | | 0.151503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.639953 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.639953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9300
|
||
|
||
|
||
Printed all single excitations greater than 0.043872
|
||
|
||
|
||
Printed all double excitations greater than 0.195129
|
||
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= 1.261934
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.223129 33.283031
|
||
2 1.261856 34.336853
|
||
|
||
Converged root to diff. 0.000078 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.441435386258235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1712 % / 0.4832 %
|
||
|
||
||T1||/||T2|| : 12.3214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.698284 |
|
||
| 3 6 | 1 1 | 10 | | 0.698284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008664 |
|
||
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.008664 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004354 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005164 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004354 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005164 |
|
||
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005282 |
|
||
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005282 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003765 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003765 |
|
||
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003553 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003553 |
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.008935 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.008935 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007492 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.008979 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.007492 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.008979 |
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013040 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013040 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007794 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008080 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007794 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008080 |
|
||
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008202 |
|
||
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006040 |
|
||
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003626 |
|
||
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003648 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.003872 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006040 |
|
||
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008202 |
|
||
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003648 |
|
||
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006786 |
|
||
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006786 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003488 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003488 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006294 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004694 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005169 |
|
||
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003360 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003574 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004416 |
|
||
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007584 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.003716 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.011670 |
|
||
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008153 |
|
||
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.005418 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011670 |
|
||
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.007584 |
|
||
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.005418 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010560 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008153 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004694 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005169 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004926 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006294 |
|
||
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004416 |
|
||
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003360 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004712 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004248 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010088 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.008733 |
|
||
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.004402 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003426 |
|
||
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011423 |
|
||
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.004625 |
|
||
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005673 |
|
||
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004976 |
|
||
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005781 |
|
||
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004691 |
|
||
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005921 |
|
||
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.009217 |
|
||
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004051 |
|
||
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004124 |
|
||
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003611 |
|
||
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003889 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003972 |
|
||
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003597 |
|
||
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003727 |
|
||
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004292 |
|
||
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004037 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.005045 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004978 |
|
||
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005380 |
|
||
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004583 |
|
||
| 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003418 |
|
||
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003272 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.004712 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004248 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.010088 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003426 |
|
||
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011423 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.008733 |
|
||
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004625 |
|
||
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004402 |
|
||
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005673 |
|
||
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005781 |
|
||
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004691 |
|
||
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004976 |
|
||
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009217 |
|
||
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004051 |
|
||
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004124 |
|
||
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005921 |
|
||
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003611 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003972 |
|
||
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003889 |
|
||
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003597 |
|
||
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004292 |
|
||
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004037 |
|
||
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003727 |
|
||
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.005045 |
|
||
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004978 |
|
||
| 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003418 |
|
||
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004583 |
|
||
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003272 |
|
||
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003872 |
|
||
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003626 |
|
||
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005530 |
|
||
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003534 |
|
||
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003609 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003716 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.007994 |
|
||
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004926 |
|
||
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004042 |
|
||
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.003574 |
|
||
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.005530 |
|
||
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004877 |
|
||
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011907 |
|
||
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003534 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010560 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.007193 |
|
||
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004877 |
|
||
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.007994 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007193 |
|
||
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011907 |
|
||
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003609 |
|
||
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.004042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199345
|
||
|
||
|
||
Printed all double excitations greater than 0.003236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2163 % / 0.5650 %
|
||
|
||
||T1||/||T2|| : 11.2689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | -0.700676 |
|
||
| 3 6 | 1 1 | 10 | | 0.700676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008769 |
|
||
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.008769 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004777 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005640 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.004777 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.005640 |
|
||
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005332 |
|
||
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005332 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.004089 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004089 |
|
||
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003649 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003649 |
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.009325 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.009325 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007847 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.009673 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.007847 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.009673 |
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013424 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.013424 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.008429 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008842 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.008429 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.008842 |
|
||
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008664 |
|
||
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006342 |
|
||
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003576 |
|
||
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.003920 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.004112 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006342 |
|
||
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008664 |
|
||
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003920 |
|
||
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007186 |
|
||
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007186 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003819 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003819 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006466 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005120 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005065 |
|
||
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003632 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004361 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005094 |
|
||
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003574 |
|
||
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.008173 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.004628 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.014466 |
|
||
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.004081 |
|
||
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.009068 |
|
||
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003574 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.014466 |
|
||
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.008173 |
|
||
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.004081 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.011691 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.009068 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005120 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005065 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005101 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.006466 |
|
||
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005094 |
|
||
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003632 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004625 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004292 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010463 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.007138 |
|
||
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | 0.004065 |
|
||
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011672 |
|
||
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | 0.004043 |
|
||
| 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | -0.003579 |
|
||
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005894 |
|
||
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004941 |
|
||
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005931 |
|
||
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004941 |
|
||
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004325 |
|
||
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.010143 |
|
||
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.004267 |
|
||
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004325 |
|
||
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003662 |
|
||
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003971 |
|
||
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003880 |
|
||
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004150 |
|
||
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003880 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.010208 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.009708 |
|
||
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | -0.005262 |
|
||
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.005038 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.011503 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.009842 |
|
||
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.005747 |
|
||
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.004834 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.004625 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | 0.004292 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.010463 |
|
||
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.011672 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.007138 |
|
||
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004043 |
|
||
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004065 |
|
||
| 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | 0.003579 |
|
||
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005894 |
|
||
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005931 |
|
||
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004941 |
|
||
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004941 |
|
||
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.010143 |
|
||
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004267 |
|
||
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004325 |
|
||
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004325 |
|
||
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003662 |
|
||
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003971 |
|
||
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004150 |
|
||
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003880 |
|
||
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003880 |
|
||
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.009708 |
|
||
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.009842 |
|
||
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.005038 |
|
||
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.004834 |
|
||
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004112 |
|
||
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003576 |
|
||
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005627 |
|
||
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003574 |
|
||
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003652 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.004628 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.011005 |
|
||
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005101 |
|
||
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004081 |
|
||
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.004361 |
|
||
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.005627 |
|
||
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004711 |
|
||
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012504 |
|
||
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003574 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.011691 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.006224 |
|
||
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.004711 |
|
||
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.011005 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.006224 |
|
||
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012504 |
|
||
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003652 |
|
||
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199217
|
||
|
||
|
||
Printed all double excitations greater than 0.003536
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.223129
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.223126 33.282956
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.480165375631202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1710 % / 0.4829 %
|
||
|
||
||T1||/||T2|| : 12.3256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.698288 |
|
||
| 3 6 | 1 1 | 10 | | 0.698288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008660 |
|
||
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.008660 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004351 |
|
||
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005160 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004351 |
|
||
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005160 |
|
||
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005281 |
|
||
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005281 |
|
||
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003764 |
|
||
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003764 |
|
||
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003553 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003553 |
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.008932 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.008932 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007489 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.008977 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.007489 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.008977 |
|
||
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013036 |
|
||
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013036 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007789 |
|
||
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008075 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007789 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008075 |
|
||
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008200 |
|
||
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006038 |
|
||
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003623 |
|
||
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003646 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.003867 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006038 |
|
||
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008200 |
|
||
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003646 |
|
||
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006783 |
|
||
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006783 |
|
||
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003484 |
|
||
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003484 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006292 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004692 |
|
||
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005167 |
|
||
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003359 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003572 |
|
||
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004414 |
|
||
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007580 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.003715 |
|
||
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.011666 |
|
||
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008149 |
|
||
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.005414 |
|
||
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011666 |
|
||
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.007580 |
|
||
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.005414 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010555 |
|
||
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008149 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004692 |
|
||
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005167 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004925 |
|
||
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006292 |
|
||
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004414 |
|
||
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003359 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004710 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004247 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010085 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.008722 |
|
||
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.004399 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003425 |
|
||
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011419 |
|
||
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.004622 |
|
||
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005672 |
|
||
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004976 |
|
||
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005778 |
|
||
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004690 |
|
||
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005920 |
|
||
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.009216 |
|
||
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004049 |
|
||
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004123 |
|
||
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003611 |
|
||
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003888 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003972 |
|
||
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003597 |
|
||
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003727 |
|
||
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004291 |
|
||
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004036 |
|
||
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.005041 |
|
||
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004976 |
|
||
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005379 |
|
||
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004582 |
|
||
| 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003417 |
|
||
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003272 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.004710 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004247 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.010085 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003425 |
|
||
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011419 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.008722 |
|
||
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004622 |
|
||
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004399 |
|
||
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005672 |
|
||
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005778 |
|
||
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004690 |
|
||
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004976 |
|
||
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009216 |
|
||
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004049 |
|
||
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004123 |
|
||
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005920 |
|
||
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003611 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003972 |
|
||
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003888 |
|
||
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003597 |
|
||
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004291 |
|
||
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004036 |
|
||
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003727 |
|
||
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.005041 |
|
||
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004976 |
|
||
| 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003417 |
|
||
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004582 |
|
||
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003272 |
|
||
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003867 |
|
||
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003623 |
|
||
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005528 |
|
||
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003533 |
|
||
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003607 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003715 |
|
||
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.007991 |
|
||
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004925 |
|
||
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004042 |
|
||
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.003572 |
|
||
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.005528 |
|
||
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004873 |
|
||
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011906 |
|
||
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003533 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010555 |
|
||
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.007192 |
|
||
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004873 |
|
||
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.007991 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007192 |
|
||
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011906 |
|
||
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003607 |
|
||
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.004042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.199345
|
||
|
||
|
||
Printed all double excitations greater than 0.003235
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.3338660161
|
||
Total MP2 energy: -198.6907564781
|
||
Total CC2 energy: -198.6917687576
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.4561973 | 39.62514 | 319598.367 | 98.49 |
|
||
| ^1Ag | 2 | 1.4759678 | 40.16313 | 323937.494 | 96.72 |
|
||
| ^1Ag | 3 | 1.5907741 | 43.28717 | 349134.556 | 97.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.3132868 | 35.73635 | 288233.137 | 99.64 |
|
||
| ^3Ag | 2 | 1.4015765 | 38.13884 | 307610.490 | 99.53 |
|
||
| ^3Ag | 3 | 1.4369662 | 39.10184 | 315377.630 | 99.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6952168 | 18.91781 | 152582.451 | 98.12 |
|
||
| ^1B3u | 2 | 1.2729965 | 34.64000 | 279390.437 | 97.35 |
|
||
| ^1B3u | 3 | 1.7358878 | 47.23591 | 380983.331 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.6275747 | 17.07718 | 137736.730 | 99.38 |
|
||
| ^3B3u | 2 | 1.2388468 | 33.71074 | 271895.437 | 99.13 |
|
||
| ^3B3u | 3 | 1.7049688 | 46.39456 | 374197.389 | 99.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6952168 | 18.91781 | 152582.451 | 98.12 |
|
||
| ^1B2u | 2 | 1.2729965 | 34.64000 | 279390.437 | 97.35 |
|
||
| ^1B2u | 3 | 1.7358878 | 47.23591 | 380983.331 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.6275747 | 17.07718 | 137736.730 | 99.38 |
|
||
| ^3B2u | 2 | 1.2388468 | 33.71074 | 271895.437 | 99.13 |
|
||
| ^3B2u | 3 | 1.7049688 | 46.39456 | 374197.389 | 99.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.4447819 | 39.31452 | 317092.978 | 98.46 |
|
||
| ^1B1g | 2 | 1.4561973 | 39.62514 | 319598.366 | 98.29 |
|
||
| ^1B1g | 3 | 1.7695110 | 48.15084 | 388362.767 | 96.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.4015768 | 38.13885 | 307610.553 | 99.53 |
|
||
| ^3B1g | 2 | 1.4454791 | 39.33349 | 317245.987 | 99.42 |
|
||
| ^3B1g | 3 | 1.7450997 | 47.48658 | 383005.114 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 1.1784228 | 32.06651 | 258633.901 | 97.86 |
|
||
| ^1B1u | 2 | 1.2679367 | 34.50231 | 278279.930 | 98.34 |
|
||
| ^1B1u | 3 | 1.3793899 | 37.53511 | 302741.084 | 97.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 1.0745593 | 29.24025 | 235838.499 | 99.42 |
|
||
| ^3B1u | 2 | 1.1685662 | 31.79830 | 256470.628 | 99.55 |
|
||
| ^3B1u | 3 | 1.2244989 | 33.32031 | 268746.451 | 99.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 1.1779080 | 32.05251 | 258520.926 | 97.15 |
|
||
| ^1B2g | 2 | 1.2754977 | 34.70806 | 279939.386 | 98.16 |
|
||
| ^1B2g | 3 | 1.4434075 | 39.27712 | 316791.321 | 97.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 1.1174864 | 30.40835 | 245259.915 | 99.17 |
|
||
| ^3B2g | 2 | 1.2644183 | 34.40657 | 277507.729 | 99.40 |
|
||
| ^3B2g | 3 | 1.3933564 | 37.91516 | 305806.390 | 99.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 1.1779080 | 32.05251 | 258520.926 | 97.15 |
|
||
| ^1B3g | 2 | 1.2754977 | 34.70806 | 279939.386 | 98.16 |
|
||
| ^1B3g | 3 | 1.4434075 | 39.27712 | 316791.321 | 97.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 1.1174864 | 30.40835 | 245259.915 | 99.17 |
|
||
| ^3B3g | 2 | 1.2644183 | 34.40657 | 277507.729 | 99.40 |
|
||
| ^3B3g | 3 | 1.3933564 | 37.91516 | 305806.390 | 99.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.2632666 | 34.37523 | 277254.961 | 98.40 |
|
||
| ^1Au | 2 | 1.2679367 | 34.50231 | 278279.934 | 98.34 |
|
||
| ^1Au | 3 | 1.9549265 | 53.19625 | 429056.759 | 96.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.2244990 | 33.32031 | 268746.463 | 99.45 |
|
||
| ^3Au | 2 | 1.2641673 | 34.39974 | 277452.658 | 99.38 |
|
||
| ^3Au | 3 | 1.9308873 | 52.54212 | 423780.783 | 98.79 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.2355714393
|
||
2 ^1Ag -197.2158009205
|
||
3 ^1Ag -197.1009946557
|
||
1 ^3Ag -197.3784819419
|
||
2 ^3Ag -197.2901922256
|
||
3 ^3Ag -197.2548025315
|
||
1 ^1B3u -197.9965519519
|
||
2 ^1B3u -197.4187722491
|
||
3 ^1B3u -196.9558809607
|
||
1 ^3B3u -198.0641940349
|
||
2 ^3B3u -197.4529219823
|
||
3 ^3B3u -196.9867999852
|
||
1 ^1B2u -197.9965519519
|
||
2 ^1B2u -197.4187722491
|
||
3 ^1B2u -196.9558809607
|
||
1 ^3B2u -198.0641940349
|
||
2 ^3B2u -197.4529219823
|
||
3 ^3B2u -196.9867999852
|
||
1 ^1B1g -197.2469868303
|
||
2 ^1B1g -197.2355714406
|
||
3 ^1B1g -196.9222577744
|
||
1 ^3B1g -197.2901919381
|
||
2 ^3B1g -197.2462896702
|
||
3 ^3B1g -196.9466690408
|
||
1 ^1B1u -197.5133459847
|
||
2 ^1B1u -197.4238320924
|
||
3 ^1B1u -197.3123788735
|
||
1 ^3B1u -197.6172094827
|
||
2 ^3B1u -197.5232025810
|
||
3 ^3B1u -197.4672698156
|
||
1 ^1B2g -197.5138607398
|
||
2 ^1B2g -197.4162710517
|
||
3 ^1B2g -197.2483612802
|
||
1 ^3B2g -197.5742823522
|
||
2 ^3B2g -197.4273504967
|
||
3 ^3B2g -197.2984123114
|
||
1 ^1B3g -197.5138607398
|
||
2 ^1B3g -197.4162710517
|
||
3 ^1B3g -197.2483612802
|
||
1 ^3B3g -197.5742823522
|
||
2 ^3B3g -197.4273504967
|
||
3 ^3B3g -197.2984123114
|
||
1 ^1Au -197.4285021933
|
||
2 ^1Au -197.4238320710
|
||
3 ^1Au -196.7368423051
|
||
1 ^3Au -197.4672697640
|
||
2 ^3Au -197.4276014193
|
||
3 ^3Au -196.7608814189
|
||
|
||
|
||
Total SCF energy: -198.3338660161
|
||
Total RSTAR energy: -198.6917687576
|
||
Total CCSD energy: -198.6993660224
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.4334553 | 39.00630 | 314607.071 | 82.77 |
|
||
| ^1Ag | 2 | 1.4473276 | 39.38379 | 317651.693 | 93.87 |
|
||
| ^1Ag | 3 | 1.5355614 | 41.78475 | 337016.767 | 14.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.3098407 | 35.64258 | 287476.800 | 99.59 |
|
||
| ^3Ag | 2 | 1.3991904 | 38.07391 | 307086.802 | 99.50 |
|
||
| ^3Ag | 3 | 1.4287437 | 38.87809 | 313572.990 | 98.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6952966 | 18.91998 | 152599.963 | 97.77 |
|
||
| ^1B3u | 2 | 1.2686800 | 34.52254 | 278443.079 | 96.37 |
|
||
| ^1B3u | 3 | 1.7303526 | 47.08529 | 379768.491 | 97.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.6264188 | 17.04572 | 137483.031 | 99.31 |
|
||
| ^3B3u | 2 | 1.2334569 | 33.56407 | 270712.490 | 98.93 |
|
||
| ^3B3u | 3 | 1.6989583 | 46.23101 | 372878.253 | 99.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6952966 | 18.91998 | 152599.963 | 97.77 |
|
||
| ^1B2u | 2 | 1.2686800 | 34.52254 | 278443.079 | 96.37 |
|
||
| ^1B2u | 3 | 1.7303526 | 47.08529 | 379768.491 | 97.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.6264188 | 17.04572 | 137483.031 | 99.31 |
|
||
| ^3B2u | 2 | 1.2334569 | 33.56407 | 270712.490 | 98.93 |
|
||
| ^3B2u | 3 | 1.6989583 | 46.23101 | 372878.253 | 99.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.4429152 | 39.26372 | 316683.281 | 98.18 |
|
||
| ^1B1g | 2 | 1.4473276 | 39.38379 | 317651.699 | 90.98 |
|
||
| ^1B1g | 3 | 1.5355613 | 41.78475 | 337016.757 | 8.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.3991909 | 38.07392 | 307086.895 | 99.50 |
|
||
| ^3B1g | 2 | 1.4323790 | 38.97702 | 314370.856 | 95.67 |
|
||
| ^3B1g | 3 | 1.5003874 | 40.82762 | 329296.959 | 44.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 1.1781378 | 32.05876 | 258571.348 | 97.40 |
|
||
| ^1B1u | 2 | 1.2664970 | 34.46314 | 277963.960 | 97.99 |
|
||
| ^1B1u | 3 | 1.3801675 | 37.55627 | 302911.742 | 97.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 1.0719260 | 29.16859 | 235260.565 | 99.35 |
|
||
| ^3B1u | 2 | 1.1656183 | 31.71809 | 255823.651 | 99.52 |
|
||
| ^3B1u | 3 | 1.2227104 | 33.27164 | 268353.909 | 99.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 1.1698778 | 31.83399 | 256758.495 | 95.63 |
|
||
| ^1B2g | 2 | 1.2703974 | 34.56927 | 278819.990 | 97.41 |
|
||
| ^1B2g | 3 | 1.4393818 | 39.16757 | 315907.794 | 97.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 1.1125630 | 30.27438 | 244179.342 | 98.97 |
|
||
| ^3B2g | 2 | 1.2588971 | 34.25633 | 276295.972 | 99.24 |
|
||
| ^3B2g | 3 | 1.3899871 | 37.82347 | 305066.893 | 99.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 1.1698778 | 31.83399 | 256758.495 | 95.63 |
|
||
| ^1B3g | 2 | 1.2703974 | 34.56927 | 278819.990 | 97.41 |
|
||
| ^1B3g | 3 | 1.4393818 | 39.16757 | 315907.794 | 97.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 1.1125630 | 30.27438 | 244179.342 | 98.97 |
|
||
| ^3B3g | 2 | 1.2588971 | 34.25633 | 276295.972 | 99.24 |
|
||
| ^3B3g | 3 | 1.3899871 | 37.82347 | 305066.893 | 99.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.2614393 | 34.32551 | 276853.930 | 98.07 |
|
||
| ^1Au | 2 | 1.2664970 | 34.46314 | 277963.960 | 97.99 |
|
||
| ^1Au | 3 | 1.8496364 | 50.33117 | 405948.269 | 3.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.2227106 | 33.27165 | 268353.966 | 99.41 |
|
||
| ^3Au | 2 | 1.2613374 | 34.32274 | 276831.560 | 99.30 |
|
||
| ^3Au | 3 | 1.8547263 | 50.46967 | 407065.377 | 22.50 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.2659107199
|
||
2 ^1Ag -197.2520384015
|
||
3 ^1Ag -197.1638046334
|
||
1 ^3Ag -197.3895253305
|
||
2 ^3Ag -197.3001755879
|
||
3 ^3Ag -197.2706223420
|
||
1 ^1B3u -198.0040694266
|
||
2 ^1B3u -197.4306859957
|
||
3 ^1B3u -196.9690134428
|
||
1 ^3B3u -198.0729472357
|
||
2 ^3B3u -197.4659091499
|
||
3 ^3B3u -197.0004076771
|
||
1 ^1B2u -198.0040694266
|
||
2 ^1B2u -197.4306859957
|
||
3 ^1B2u -196.9690134428
|
||
1 ^3B2u -198.0729472357
|
||
2 ^3B2u -197.4659091499
|
||
3 ^3B2u -197.0004076771
|
||
1 ^1B1g -197.2564508107
|
||
2 ^1B1g -197.2520383728
|
||
3 ^1B1g -197.1638046786
|
||
1 ^3B1g -197.3001751646
|
||
2 ^3B1g -197.2669869968
|
||
3 ^3B1g -197.1989786671
|
||
1 ^1B1u -197.5212282650
|
||
2 ^1B1u -197.4328690202
|
||
3 ^1B1u -197.3191985600
|
||
1 ^3B1u -197.6274400065
|
||
2 ^3B1u -197.5337476941
|
||
3 ^3B1u -197.4766556336
|
||
1 ^1B2g -197.5294882273
|
||
2 ^1B2g -197.4289686605
|
||
3 ^1B2g -197.2599841887
|
||
1 ^3B2g -197.5868030660
|
||
2 ^3B2g -197.4404689343
|
||
3 ^3B2g -197.3093789687
|
||
1 ^1B3g -197.5294882273
|
||
2 ^1B3g -197.4289686605
|
||
3 ^1B3g -197.2599841887
|
||
1 ^3B3g -197.5868030660
|
||
2 ^3B3g -197.4404689343
|
||
3 ^3B3g -197.3093789687
|
||
1 ^1Au -197.4379266906
|
||
2 ^1Au -197.4328690202
|
||
3 ^1Au -196.8497295974
|
||
1 ^3Au -197.4766553735
|
||
2 ^3Au -197.4380286133
|
||
3 ^3Au -196.8446396764
|
||
|
||
|
||
Total SCF energy: -198.3338660161
|
||
Total RSTAR energy: -198.6993660224
|
||
Total CC3 energy: -198.7032915418
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.3787313 | 37.51719 | 302596.546 | 45.86 |
|
||
| ^1Ag | 2 | 1.3853897 | 37.69837 | 304057.885 | 16.38 |
|
||
| ^1Ag | 3 | 1.4624511 | 39.79532 | 320970.909 | 92.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.3110214 | 35.67471 | 287735.943 | 99.57 |
|
||
| ^3Ag | 2 | 1.3996671 | 38.08688 | 307191.421 | 99.46 |
|
||
| ^3Ag | 3 | 1.4306490 | 38.92994 | 313991.166 | 98.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6969985 | 18.96629 | 152973.489 | 97.61 |
|
||
| ^1B3u | 2 | 1.2693001 | 34.53941 | 278579.172 | 95.82 |
|
||
| ^1B3u | 3 | 1.7297545 | 47.06901 | 379637.223 | 97.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.6281262 | 17.09218 | 137857.771 | 99.26 |
|
||
| ^3B3u | 2 | 1.2342514 | 33.58569 | 270886.875 | 98.78 |
|
||
| ^3B3u | 3 | 1.6984511 | 46.21721 | 372766.925 | 99.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6969985 | 18.96629 | 152973.489 | 97.61 |
|
||
| ^1B2u | 2 | 1.2693001 | 34.53941 | 278579.172 | 95.82 |
|
||
| ^1B2u | 3 | 1.7297545 | 47.06901 | 379637.223 | 97.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.6281262 | 17.09218 | 137857.771 | 99.26 |
|
||
| ^3B2u | 2 | 1.2342514 | 33.58569 | 270886.875 | 98.78 |
|
||
| ^3B2u | 3 | 1.6984511 | 46.21721 | 372766.925 | 99.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.3853829 | 37.69819 | 304056.389 | 9.95 |
|
||
| ^1B1g | 2 | 1.4436468 | 39.28363 | 316843.846 | 98.04 |
|
||
| ^1B1g | 3 | 1.4624511 | 39.79532 | 320970.911 | 88.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.3438606 | 36.56831 | 294943.314 | 17.90 |
|
||
| ^3B1g | 2 | 1.3996695 | 38.08694 | 307191.939 | 99.46 |
|
||
| ^3B1g | 3 | 1.4484308 | 39.41381 | 317893.806 | 98.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 1.1796422 | 32.09970 | 258901.537 | 97.13 |
|
||
| ^1B1u | 2 | 1.2670435 | 34.47801 | 278083.895 | 97.80 |
|
||
| ^1B1u | 3 | 1.3806742 | 37.57006 | 303022.962 | 97.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 1.0732348 | 29.20420 | 235547.799 | 99.30 |
|
||
| ^3B1u | 2 | 1.1663950 | 31.73922 | 255994.118 | 99.47 |
|
||
| ^3B1u | 3 | 1.2231276 | 33.28300 | 268445.478 | 99.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 1.1716578 | 31.88243 | 257149.162 | 94.93 |
|
||
| ^1B2g | 2 | 1.2723060 | 34.62121 | 279238.878 | 97.02 |
|
||
| ^1B2g | 3 | 1.4400981 | 39.18706 | 316064.996 | 96.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 1.1146582 | 30.33139 | 244639.195 | 98.82 |
|
||
| ^3B2g | 2 | 1.2609450 | 34.31206 | 276745.441 | 99.13 |
|
||
| ^3B2g | 3 | 1.3907312 | 37.84372 | 305230.223 | 99.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 1.1716578 | 31.88243 | 257149.162 | 94.93 |
|
||
| ^1B3g | 2 | 1.2723060 | 34.62121 | 279238.878 | 97.02 |
|
||
| ^1B3g | 3 | 1.4400981 | 39.18706 | 316064.996 | 96.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 1.1146582 | 30.33139 | 244639.195 | 98.82 |
|
||
| ^3B3g | 2 | 1.2609450 | 34.31206 | 276745.441 | 99.13 |
|
||
| ^3B3g | 3 | 1.3907312 | 37.84372 | 305230.223 | 99.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.2619531 | 34.33949 | 276966.682 | 97.88 |
|
||
| ^1Au | 2 | 1.2670437 | 34.47801 | 278083.939 | 97.80 |
|
||
| ^1Au | 3 | 1.7439023 | 47.45400 | 382742.315 | 0.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.2231262 | 33.28296 | 268445.162 | 99.35 |
|
||
| ^3Au | 2 | 1.2618562 | 34.33685 | 276945.412 | 99.22 |
|
||
| ^3Au | 3 | 1.7508528 | 47.64313 | 384267.772 | 4.81 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.3245602190
|
||
2 ^1Ag -197.3179018669
|
||
3 ^1Ag -197.2408404611
|
||
1 ^3Ag -197.3922701113
|
||
2 ^3Ag -197.3036244300
|
||
3 ^3Ag -197.2726425093
|
||
1 ^1B3u -198.0062930343
|
||
2 ^1B3u -197.4339914293
|
||
3 ^1B3u -196.9735370629
|
||
1 ^3B3u -198.0751653132
|
||
2 ^3B3u -197.4690401127
|
||
3 ^3B3u -197.0048404430
|
||
1 ^1B2u -198.0062930343
|
||
2 ^1B2u -197.4339914293
|
||
3 ^1B2u -196.9735370629
|
||
1 ^3B2u -198.0751653132
|
||
2 ^3B2u -197.4690401127
|
||
3 ^3B2u -197.0048404430
|
||
1 ^1B1g -197.3179086832
|
||
2 ^1B1g -197.2596447416
|
||
3 ^1B1g -197.2408404512
|
||
1 ^3B1g -197.3594309087
|
||
2 ^3B1g -197.3036220685
|
||
3 ^3B1g -197.2548607734
|
||
1 ^1B1u -197.5236493323
|
||
2 ^1B1u -197.4362480776
|
||
3 ^1B1u -197.3226173227
|
||
1 ^3B1u -197.6300567914
|
||
2 ^3B1u -197.5368965075
|
||
3 ^3B1u -197.4801639357
|
||
1 ^1B2g -197.5316337395
|
||
2 ^1B2g -197.4309855843
|
||
3 ^1B2g -197.2631934453
|
||
1 ^3B2g -197.5886333434
|
||
2 ^3B2g -197.4423465215
|
||
3 ^3B2g -197.3125603037
|
||
1 ^1B3g -197.5316337395
|
||
2 ^1B3g -197.4309855843
|
||
3 ^1B3g -197.2631934453
|
||
1 ^3B3g -197.5886333434
|
||
2 ^3B3g -197.4423465215
|
||
3 ^3B3g -197.3125603037
|
||
1 ^1Au -197.4413384752
|
||
2 ^1Au -197.4362478755
|
||
3 ^1Au -196.9593892223
|
||
1 ^3Au -197.4801653756
|
||
2 ^3Au -197.4414353863
|
||
3 ^3Au -196.9524387313
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1528.814 273.073
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:48:57 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 25 minutes 29 seconds
|
||
Total wall time used in DALTON: 4 minutes 33 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:48:57 2019
|
||
Host name : nazare070.cluster
|