19892 lines
981 KiB
Plaintext
19892 lines
981 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:21:14 2019
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Host name : nazare014.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.700
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 0.85000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
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||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
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||
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||
N _1 14.003074
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||
N _2 14.003074
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||
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||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
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Atoms and basis sets
|
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--------------------
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||
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Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
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N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
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||
----------------------------------------------------------------------
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||
total: 2 14.0000 94 70
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||
----------------------------------------------------------------------
|
||
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.)
|
||
----------------------------
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||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8500000000
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||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.899601 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.899601
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 5.666221 0.000000 1.000000 0.000000
|
||
IC 5.666221 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 89191.55 MHz ( 2.975110 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 28.823529411765 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.31 seconds
|
||
Total CPU time used in HERMIT: 0.33 seconds
|
||
Total wall time used in HERMIT: 0.09 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.760481 -1.421138 -0.420211
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.690547
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.690547
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.721228 -0.794022 -0.160519
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.326853
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.326853
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:21:14 2019
|
||
Host name : nazare014.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.279369346 3.94D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995703
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.810227323 9.21D-01 -5.31D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.972234
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.838638455 1.53D-01 -2.84D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.983283
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.840371345 3.28D-02 -1.73D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.982746
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.840468960 3.80D-03 -9.76D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.982958
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.840470433 3.69D-04 -1.47D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.982950
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.840470445 5.86D-05 -1.15D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.982954
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.840470445 6.86D-06 -4.26D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.982954
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.840470445 4.54D-07 -4.55D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.840470445396 4.54D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.61119525 -1.61170389 -0.64933240 0.42053790 0.51680284
|
||
1.04538919 1.53914638 2.00832463 3.22379714 3.92494171
|
||
4.41371191 4.83828574 5.83394599 8.27996630 9.62949457
|
||
11.84628319
|
||
|
||
2 B3u -0.71593233 0.49208226 1.47545073 2.50646724 3.86951189
|
||
4.25279524 5.38514529 5.79640547
|
||
|
||
3 B2u -0.71593233 0.49208226 1.47545073 2.50646724 3.86951189
|
||
4.25279524 5.38514529 5.79640547
|
||
|
||
4 B1g 1.04538919 3.92494171 4.83828574
|
||
|
||
5 B1u -15.59621449 -0.70848097 0.43123024 0.77410206 1.42634748
|
||
1.59010175 1.97621638 2.86123524 4.67127344 4.88664354
|
||
5.49597515 5.86241970 6.42189197 11.91683338 12.08761234
|
||
39.78880046
|
||
|
||
6 B2g 0.26453059 0.76489443 1.95010954 3.50909484 4.62290014
|
||
4.63508415 6.62579998 7.89969459
|
||
|
||
7 B3g 0.26453059 0.76489443 1.95010954 3.50909484 4.62290014
|
||
4.63508415 6.62579998 7.89969459
|
||
|
||
8 Au 1.59010175 4.88664354 5.86241970
|
||
|
||
E(LUMO) : 0.26453059 au (symmetry 7)
|
||
- E(HOMO) : -0.64933240 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.91386299 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.150 0.030
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.840470445396
|
||
@ Nuclear repulsion: 28.823529411765
|
||
@ Electronic energy: -137.663999857161
|
||
|
||
@ Final gradient norm: 0.000000453871
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:21:14 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7030 -0.0456 0.0182 0.0531 0.0543 -0.0000 0.1666
|
||
2 N :s -0.0075 0.6110 0.2560 -0.1006 0.1895 0.0000 1.0263
|
||
3 N :s 0.0055 -0.0142 -0.0169 -0.5468 0.1488 0.0000 -0.9426
|
||
4 N :s -0.0004 -0.1530 0.2159 2.0958 0.0292 0.0000 1.2636
|
||
5 N :pz -0.0071 -0.4859 0.7479 -0.1514 -0.1644 -0.0000 -0.2905
|
||
6 N :pz 0.0037 0.1515 -0.1189 -0.1259 -0.6419 0.0000 0.8490
|
||
7 N :pz 0.0028 0.1465 -0.1161 -0.1429 1.6334 -0.0000 -1.1455
|
||
8 N :dxx 0.0003 -0.0060 0.0047 -0.0603 -0.0033 0.0013 -0.1064
|
||
9 N :dyy 0.0003 -0.0060 0.0047 -0.0603 -0.0033 -0.0013 -0.1064
|
||
10 N :dzz 0.0012 0.0165 -0.0137 -0.0671 0.0304 0.0000 -0.0981
|
||
11 N :dxx 0.0014 -0.0104 -0.0031 -0.4012 0.0863 -0.2884 -0.8130
|
||
12 N :dyy 0.0014 -0.0104 -0.0031 -0.4012 0.0863 0.2884 -0.8130
|
||
13 N :dzz 0.0010 -0.0045 -0.0085 -0.4619 -0.0793 -0.0000 0.0097
|
||
14 N :fxxz 0.0001 -0.0032 0.0012 0.0062 0.0405 0.0006 -0.0247
|
||
15 N :fyyz 0.0001 -0.0032 0.0012 0.0062 0.0405 -0.0006 -0.0247
|
||
16 N :fzzz -0.0000 -0.0069 0.0040 0.0102 0.0702 -0.0000 -0.1007
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.5459 -0.2526 0.0000 -0.3527 0.0000 0.9065
|
||
2 N :s 2.4870 -1.0968 0.0000 -1.2522 0.0000 2.8093
|
||
3 N :s -0.2476 -0.3455 -0.0000 1.1915 -0.0000 -1.4061
|
||
4 N :s 0.1706 0.9171 0.0000 -0.0789 -0.0000 -0.1437
|
||
5 N :pz 1.1051 1.9153 0.0000 -0.3373 -0.0000 0.3570
|
||
6 N :pz -1.8292 -3.6568 -0.0000 -1.1759 0.0000 -4.4020
|
||
7 N :pz 0.4679 -0.7467 -0.0000 0.9081 -0.0000 0.1552
|
||
8 N :dxx -0.0645 -0.0136 0.1610 -0.0622 0.3757 -0.1281
|
||
9 N :dyy -0.0645 -0.0136 -0.1610 -0.0622 -0.3757 -0.1281
|
||
10 N :dzz -0.0621 -0.0736 -0.0000 0.4685 -0.0000 -0.4193
|
||
11 N :dxx -0.3083 -0.3035 -0.1272 0.4635 -0.1413 -0.5376
|
||
12 N :dyy -0.3083 -0.3035 0.1272 0.4635 0.1413 -0.5376
|
||
13 N :dzz -1.0000 0.6135 -0.0000 -0.3526 -0.0000 -0.0693
|
||
14 N :fxxz 0.1096 0.1465 -0.2583 0.1171 0.1604 0.6384
|
||
15 N :fyyz 0.1096 0.1465 0.2583 0.1171 -0.1604 0.6384
|
||
16 N :fzzz 0.2017 0.3533 -0.0000 0.3792 -0.0000 0.6388
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6744 -0.0656 -0.0619 -2.8755 -0.0000 -0.8609 -0.4093
|
||
2 N :px -0.0417 -0.9621 0.7310 4.5264 0.0000 0.9169 4.1446
|
||
3 N :px -0.0888 0.7956 -0.1730 0.3645 -0.0000 0.2120 -0.3260
|
||
4 N :dxz -0.0292 0.0255 -0.0060 0.0498 -0.0000 -0.6736 -0.2122
|
||
5 N :dxz -0.0358 0.0337 0.7432 -0.0209 0.0000 0.4391 0.1291
|
||
6 N :fxxx -0.0006 0.0708 -0.0321 -0.3206 -0.1314 -0.0556 -0.6120
|
||
7 N :fxyy -0.0006 0.0708 -0.0321 -0.3206 0.3943 -0.0556 -0.6120
|
||
8 N :fxzz 0.0066 0.0695 -0.0388 -0.3925 -0.0000 0.0483 -0.6875
|
||
|
||
Orbital 8
|
||
1 N :px 1.3111
|
||
2 N :px -2.1638
|
||
3 N :px -0.2951
|
||
4 N :dxz -0.4402
|
||
5 N :dxz 0.4352
|
||
6 N :fxxx 0.3856
|
||
7 N :fxyy 0.3856
|
||
8 N :fxzz -0.2966
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6744 -0.0656 -0.0619 -2.8755 -0.0000 -0.8609 -0.4093
|
||
2 N :py -0.0417 -0.9621 0.7310 4.5264 0.0000 0.9169 4.1446
|
||
3 N :py -0.0888 0.7956 -0.1730 0.3645 -0.0000 0.2120 -0.3260
|
||
4 N :dyz -0.0292 0.0255 -0.0060 0.0498 -0.0000 -0.6736 -0.2122
|
||
5 N :dyz -0.0358 0.0337 0.7432 -0.0209 0.0000 0.4391 0.1291
|
||
6 N :fxxy -0.0006 0.0708 -0.0321 -0.3206 0.3943 -0.0556 -0.6120
|
||
7 N :fyyy -0.0006 0.0708 -0.0321 -0.3206 -0.1314 -0.0556 -0.6120
|
||
8 N :fyzz 0.0066 0.0695 -0.0388 -0.3925 0.0000 0.0483 -0.6875
|
||
|
||
Orbital 8
|
||
1 N :py 1.3111
|
||
2 N :py -2.1638
|
||
3 N :py -0.2951
|
||
4 N :dyz -0.4402
|
||
5 N :dyz 0.4352
|
||
6 N :fxxy 0.3856
|
||
7 N :fyyy 0.3856
|
||
8 N :fyzz -0.2966
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0027 -0.3220 0.7514
|
||
2 N :dxy 0.5768 0.2543 -0.2826
|
||
3 N :fxyz -0.0012 0.5166 0.3208
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7056 -0.0005 -0.0337 0.0644 0.0665 -0.0000 -0.1795
|
||
2 N :s -0.0044 0.5986 -0.3894 0.0835 -0.1905 -0.0000 -1.1433
|
||
3 N :s 0.0053 -0.0000 -0.1331 -0.8687 0.0139 -0.0000 1.7480
|
||
4 N :s -0.0047 0.0367 -9.0504 23.8041 10.6391 0.0000 -13.2760
|
||
5 N :pz -0.0063 0.3701 -0.0560 -0.1628 0.2877 -0.0000 -0.7078
|
||
6 N :pz 0.0025 -0.0196 0.0327 -1.2230 -0.2266 -0.0000 0.0297
|
||
7 N :pz 0.0027 -0.0129 4.1710 -7.0893 -3.8635 -0.0000 3.3740
|
||
8 N :dxx 0.0002 0.0021 -0.0209 -0.0925 -0.0130 0.0126 0.1926
|
||
9 N :dyy 0.0002 0.0021 -0.0209 -0.0925 -0.0130 -0.0126 0.1926
|
||
10 N :dzz 0.0015 -0.0014 -0.0021 -0.0538 0.0266 0.0000 0.1489
|
||
11 N :dxx 0.0015 0.0062 -0.0175 -0.8566 -0.3421 -0.5243 1.4768
|
||
12 N :dyy 0.0015 0.0062 -0.0175 -0.8566 -0.3421 0.5243 1.4768
|
||
13 N :dzz 0.0020 -0.0018 -0.2039 -0.4733 0.4791 -0.0000 1.3906
|
||
14 N :fxxz 0.0000 0.0013 0.0181 0.0354 -0.0267 0.0199 -0.0349
|
||
15 N :fyyz 0.0000 0.0013 0.0181 0.0354 -0.0267 -0.0199 -0.0349
|
||
16 N :fzzz -0.0004 0.0013 0.0228 0.0041 -0.0452 0.0000 -0.0272
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.3118 -0.2426 0.0000 -0.0463 -0.0000
|
||
2 N :s -1.7759 -0.3762 -0.0000 -0.2357 -0.0000
|
||
3 N :s 0.1622 3.0242 0.0000 0.5694 -0.0000
|
||
4 N :s -8.8505 -3.5476 -0.0000 3.3150 -0.0000
|
||
5 N :pz 1.8210 1.1549 0.0000 -0.8132 -0.0000
|
||
6 N :pz -0.9234 -3.6628 -0.0000 -0.5300 0.0000
|
||
7 N :pz 2.4516 -0.1127 0.0000 -0.7268 0.0000
|
||
8 N :dxx -0.0340 0.3542 -0.3507 0.1075 -0.2607
|
||
9 N :dyy -0.0340 0.3542 0.3507 0.1075 0.2607
|
||
10 N :dzz 0.1846 0.4093 -0.0000 0.0111 0.0000
|
||
11 N :dxx 0.6531 1.0064 0.3826 -0.2461 -0.1417
|
||
12 N :dyy 0.6531 1.0064 -0.3826 -0.2461 0.1417
|
||
13 N :dzz -0.1827 1.8887 0.0000 0.2601 -0.0000
|
||
14 N :fxxz 0.1505 -0.0274 -0.2651 0.4977 0.5304
|
||
15 N :fyyz 0.1505 -0.0274 0.2651 0.4977 -0.5304
|
||
16 N :fzzz 0.0727 -0.1893 0.0000 -0.1368 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.5920 -0.4133 0.6905 -3.3981 -0.0630 -0.0000 -2.7850
|
||
2 N :px -0.1117 -0.6078 1.3073 6.3168 1.2636 0.0000 10.4455
|
||
3 N :px 0.9155 1.9969 1.1964 0.7892 0.9372 0.0000 0.3595
|
||
4 N :dxz 0.0144 -0.0176 -0.0479 -0.0523 0.1376 0.0000 -0.1464
|
||
5 N :dxz -0.0614 -0.4707 -2.3721 -1.4242 -1.9794 -0.0000 -1.9796
|
||
6 N :fxxx 0.0128 0.0453 0.0018 -0.2808 0.0211 -0.1620 -1.0217
|
||
7 N :fxyy 0.0128 0.0453 0.0018 -0.2808 0.0211 0.4860 -1.0217
|
||
8 N :fxzz 0.0212 0.1028 0.1922 -0.2646 0.8074 -0.0000 -0.5033
|
||
|
||
Orbital 8
|
||
1 N :px 1.0214
|
||
2 N :px -0.3979
|
||
3 N :px 0.2077
|
||
4 N :dxz -1.4171
|
||
5 N :dxz -1.1545
|
||
6 N :fxxx 0.1150
|
||
7 N :fxyy 0.1150
|
||
8 N :fxzz 1.0606
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.5920 -0.4133 0.6905 -3.3981 -0.0630 -0.0000 -2.7850
|
||
2 N :py -0.1117 -0.6078 1.3073 6.3168 1.2636 0.0000 10.4455
|
||
3 N :py 0.9155 1.9969 1.1964 0.7892 0.9372 0.0000 0.3595
|
||
4 N :dyz 0.0144 -0.0176 -0.0479 -0.0523 0.1376 0.0000 -0.1464
|
||
5 N :dyz -0.0614 -0.4707 -2.3721 -1.4242 -1.9794 -0.0000 -1.9796
|
||
6 N :fxxy 0.0128 0.0453 0.0018 -0.2808 0.0211 0.4860 -1.0217
|
||
7 N :fyyy 0.0128 0.0453 0.0018 -0.2808 0.0211 -0.1620 -1.0217
|
||
8 N :fyzz 0.0212 0.1028 0.1922 -0.2646 0.8074 -0.0000 -0.5033
|
||
|
||
Orbital 8
|
||
1 N :py 1.0214
|
||
2 N :py -0.3979
|
||
3 N :py 0.2077
|
||
4 N :dyz -1.4171
|
||
5 N :dyz -1.1545
|
||
6 N :fxxy 0.1150
|
||
7 N :fyyy 0.1150
|
||
8 N :fyzz 1.0606
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0252 -0.7014 0.5214
|
||
2 N :dxy 1.0487 0.7652 0.2834
|
||
3 N :fxyz -0.0398 -0.5302 -1.0608
|
||
|
||
Total CPU time used in SIRIUS : 0.19 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:21:14 2019
|
||
Host name : nazare014.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6112
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5962
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.1723957911856928
|
||
Iter. 1: Coupled cluster CC2 energy : -109.1723230851980873
|
||
Iter. 2: Coupled cluster CC2 energy : -109.1748151452311220
|
||
Iter. 3: Coupled cluster CC2 energy : -109.1750918931978731
|
||
Iter. 4: Coupled cluster CC2 energy : -109.1750507047115946
|
||
Iter. 5: Coupled cluster CC2 energy : -109.1750499227352265
|
||
Iter. 6: Coupled cluster CC2 energy : -109.1750509602062920
|
||
Iter. 7: Coupled cluster CC2 energy : -109.1750509366091677
|
||
Iter. 8: Coupled cluster CC2 energy : -109.1750509031091099
|
||
Iter. 9: Coupled cluster CC2 energy : -109.1750509048069517
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.175050904807
|
||
Final 2-norm of the CC vector function: 2.37069969D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8404704454
|
||
|
||
Total MP2 energy: -109.1723957912
|
||
|
||
Total CC2 energy: -109.1750509048
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7085519923 19.2806804965
|
||
2 0.7839966677 21.3336345432
|
||
3 0.8164175281 22.2158510326
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.466498912457823
|
||
@@ 1 2 -108.391054237140750
|
||
@@ 1 3 -108.358633376715858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5279 %
|
||
|
||
Double Excitation Contribution : 4.4721 %
|
||
|
||
||T1||/||T2|| : 4.6218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.958854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.045481 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.081308 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.046398 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.081308 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.046398 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.047573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.195477
|
||
|
||
Printed all double excitations greater than 0.042295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9644 %
|
||
|
||
Double Excitation Contribution : 3.0356 %
|
||
|
||
||T1||/||T2|| : 5.6518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.587146 |
|
||
| 2 2 | 1 1 | 27 | | -0.268640 |
|
||
| 3 3 | 1 1 | 34 | | -0.268640 |
|
||
| 5 5 | 1 1 | 41 | | 0.674842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.037789 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.052852 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.037741 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.037741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.196941
|
||
|
||
Printed all double excitations greater than 0.034846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9370 %
|
||
|
||
Double Excitation Contribution : 6.0630 %
|
||
|
||
||T1||/||T2|| : 3.9362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.715662 |
|
||
| 5 5 | 1 1 | 41 | | -0.647122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.085577 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.085577 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.080680 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.080680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.193842
|
||
|
||
Printed all double excitations greater than 0.049246
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6494253191 17.6717618743
|
||
2 0.7316512940 19.9092444680
|
||
3 0.8112626130 22.0755786582
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.525625585686200
|
||
@@ 1 2 -108.443399610836195
|
||
@@ 1 3 -108.363788291781233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9393 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3549 % / 0.7058 %
|
||
|
||
||T1||/||T2|| : 9.6578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.937069 |
|
||
| 5 5 | 1 1 | 41 | | 0.240055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.023491 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.023491 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.033312 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.033312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.198936
|
||
|
||
|
||
Printed all double excitations greater than 0.020598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0094 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2785 % / 0.7122 %
|
||
|
||
||T1||/||T2|| : 9.9972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.250918 |
|
||
| 1 1 | 2 2 | 15 | | 0.669983 |
|
||
| 5 5 | 1 1 | 41 | | 0.683710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.019991 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.019991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199007
|
||
|
||
|
||
Printed all double excitations greater than 0.019906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7505 % / 1.5082 %
|
||
|
||
||T1||/||T2|| : 6.5782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.703693 |
|
||
| 2 2 | 1 1 | 27 | | -0.205768 |
|
||
| 3 3 | 1 1 | 34 | | -0.205768 |
|
||
| 5 5 | 1 1 | 41 | | -0.611321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 2 1 1 | 31 16 | (+) 1966 | -0.030768 |
|
||
| 7 1 5 3 | 1 2 1 1 | 31 19 | (+) 2710 | -0.030768 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.033286 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.043370 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.033286 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.043370 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.038108 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.038108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.197728
|
||
|
||
|
||
Printed all double excitations greater than 0.030058
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5796286951 15.7724991221
|
||
2 0.7490443604 20.3825338800
|
||
3 0.8033697142 21.8608019560
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.595422209686063
|
||
@@ 2 2 -108.426006544449066
|
||
@@ 2 3 -108.371681190597897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3375 %
|
||
|
||
Double Excitation Contribution : 4.6625 %
|
||
|
||
||T1||/||T2|| : 4.5219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.958897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.107677 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.049847 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.084462 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.046997 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.048028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.195282
|
||
|
||
Printed all double excitations greater than 0.043186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9195 %
|
||
|
||
Double Excitation Contribution : 4.0805 %
|
||
|
||
||T1||/||T2|| : 4.8484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.971841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.061867 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.045792 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.073762 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.043292 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.074824 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.043172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.195877
|
||
|
||
Printed all double excitations greater than 0.040400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0306 %
|
||
|
||
Double Excitation Contribution : 2.9694 %
|
||
|
||
||T1||/||T2|| : 5.7164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.978546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 8 2 2 | 11 21 | 771 | -0.034836 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.071019 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.052658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.197008
|
||
|
||
Printed all double excitations greater than 0.034464
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4800256553 13.0621625365
|
||
2 0.7286356554 19.8271847691
|
||
3 0.7906640702 21.5150637949
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.695025249524960
|
||
@@ 2 2 -108.446415249373501
|
||
@@ 2 3 -108.384386834617302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2639 % / 0.7605 %
|
||
|
||
||T1||/||T2|| : 9.8292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.965422 |
|
||
| 6 5 | 2 1 | 32 | | -0.225923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.026905 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.026949 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.037871 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021703 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.023439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
|
||
Printed all double excitations greater than 0.020243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3639 % / 0.8240 %
|
||
|
||
||T1||/||T2|| : 9.1204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.318862 |
|
||
| 2 1 | 1 2 | 8 | | 0.933329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.029199 |
|
||
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | -0.024007 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.035304 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2741 % / 0.7213 %
|
||
|
||
||T1||/||T2|| : 9.9732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.931884 |
|
||
| 2 1 | 1 2 | 8 | | -0.321403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.023054 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.024764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.199002
|
||
|
||
|
||
Printed all double excitations greater than 0.019954
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5796286951 15.7724991221
|
||
2 0.7490443604 20.3825338800
|
||
3 0.8033697142 21.8608019560
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.595422209686063
|
||
@@ 3 2 -108.426006544449081
|
||
@@ 3 3 -108.371681190597897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3375 %
|
||
|
||
Double Excitation Contribution : 4.6625 %
|
||
|
||
||T1||/||T2|| : 4.5219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.958897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.084462 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.046997 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.107677 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.049847 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.048028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.195282
|
||
|
||
Printed all double excitations greater than 0.043186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9195 %
|
||
|
||
Double Excitation Contribution : 4.0805 %
|
||
|
||
||T1||/||T2|| : 4.8484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.971841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.061867 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.045792 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.074824 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.043172 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.073762 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.043292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.195877
|
||
|
||
Printed all double excitations greater than 0.040400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0306 %
|
||
|
||
Double Excitation Contribution : 2.9694 %
|
||
|
||
||T1||/||T2|| : 5.7164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.978546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.071019 |
|
||
| 1 1 3 1 | 4 12 1 2 | 21 25 | 933 | -0.034836 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.052658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.197008
|
||
|
||
Printed all double excitations greater than 0.034464
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4800256553 13.0621625365
|
||
2 0.7286356554 19.8271847691
|
||
3 0.7906640702 21.5150637949
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.695025249524960
|
||
@@ 3 2 -108.446415249373516
|
||
@@ 3 3 -108.384386834617302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2639 % / 0.7605 %
|
||
|
||
||T1||/||T2|| : 9.8292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.965422 |
|
||
| 7 5 | 2 1 | 32 | | -0.225923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.037871 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021703 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.026905 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.023439 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.026949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
|
||
Printed all double excitations greater than 0.020243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3639 % / 0.8240 %
|
||
|
||
||T1||/||T2|| : 9.1204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.318862 |
|
||
| 3 1 | 1 2 | 8 | | 0.933329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.029199 |
|
||
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | -0.024007 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.034844 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.035304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2741 % / 0.7213 %
|
||
|
||
||T1||/||T2|| : 9.9732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.931884 |
|
||
| 3 1 | 1 2 | 8 | | -0.321403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.023054 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.024764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.199002
|
||
|
||
|
||
Printed all double excitations greater than 0.019954
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8609208778 23.4268487812
|
||
2 0.8649395988 23.5362037423
|
||
3 1.2179587608 33.1423437926
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.314130026968911
|
||
@@ 4 2 -108.310111305971319
|
||
@@ 4 3 -107.957092143985477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3191 %
|
||
|
||
Double Excitation Contribution : 2.6809 %
|
||
|
||
||T1||/||T2|| : 6.0250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.696582 |
|
||
| 3 2 | 1 1 | 7 | | 0.696582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.041041 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.038528 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.038528 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.041041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.197301
|
||
|
||
Printed all double excitations greater than 0.032747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4597 %
|
||
|
||
Double Excitation Contribution : 2.5403 %
|
||
|
||
||T1||/||T2|| : 6.1940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.697094 |
|
||
| 3 2 | 1 1 | 7 | | -0.697094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.035886 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.035886 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.035886 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.035886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.197443
|
||
|
||
Printed all double excitations greater than 0.031877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9851 %
|
||
|
||
Double Excitation Contribution : 4.0149 %
|
||
|
||
||T1||/||T2|| : 4.8895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.978459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.062507 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.070943 |
|
||
| 7 1 2 5 | 3 8 1 1 | 9 52 | 5570 | -0.041419 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.070943 |
|
||
| 6 1 3 5 | 3 8 1 1 | 17 52 | 5578 | -0.041419 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | -0.043207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.195944
|
||
|
||
Printed all double excitations greater than 0.040075
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8467577195 23.0414496391
|
||
2 0.8660711875 23.5669958368
|
||
3 1.2045611166 32.7777753473
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.328293185269473
|
||
@@ 4 2 -108.308979717286803
|
||
@@ 4 3 -107.970489788240087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2572 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1814 % / 0.5614 %
|
||
|
||
||T1||/||T2|| : 11.5597
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.703005 |
|
||
| 3 2 | 1 1 | 7 | | 0.703005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 1 | 9 1 | (-) 9 | -0.003499 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 9 | (-) 305 | 0.003499 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.006800 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.004948 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005192 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007824 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004045 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.004532 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005133 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.008856 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.005078 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.009307 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.003987 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005192 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007824 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.004532 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004045 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.004948 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006800 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004880 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.007668 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009755 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.007668 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004880 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.008346 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.010951 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005133 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.008856 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.009307 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.005078 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.003987 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.008346 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.010951 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (+) 1769 | -0.004087 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.003897 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005241 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (+) 1771 | 0.003614 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.004214 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006122 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.003495 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.016503 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004626 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.004762 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.004153 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004536 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.015242 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.006050 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.011033 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.009794 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.011347 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005057 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.005806 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007950 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005301 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.008659 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.011894 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005038 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.006215 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.004699 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.003772 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.006050 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.011033 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.009794 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.011347 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.004153 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.004536 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (+) 2147 | -0.004087 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.003897 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005057 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.005806 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.008659 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.011894 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005038 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.006215 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.004699 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.003772 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004626 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.004762 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005241 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (+) 2149 | -0.003614 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.004214 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006122 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.003495 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.015242 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005301 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.016503 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007950 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.003578 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.003751 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.008678 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.003821 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.003578 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.003741 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.003751 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.008678 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.003821 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.003741 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004195 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004195 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007693 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.009065 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004931 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.003496 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.011362 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.005931 |
|
||
| 6 5 3 1 | 5 4 1 2 | 19 18 | (-) 4730 | -0.003488 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.003865 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.003496 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007693 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.011362 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.005931 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.009065 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004931 |
|
||
| 4 6 5 2 | 3 8 1 1 | 25 36 | (-) 5186 | -0.003488 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.003865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9971
|
||
|
||
|
||
Printed all single excitations greater than 0.199256
|
||
|
||
|
||
Printed all double excitations greater than 0.003447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1741 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1875 % / 0.6384 %
|
||
|
||
||T1||/||T2|| : 10.9580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.703214 |
|
||
| 3 2 | 1 1 | 7 | | -0.703214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.019391 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199172
|
||
|
||
|
||
Printed all double excitations greater than 0.018176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8772 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3108 % / 0.8120 %
|
||
|
||
||T1||/||T2|| : 9.3842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.990596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.025079 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.025079 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.034870 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.034870 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | 0.021446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198874
|
||
|
||
|
||
Printed all double excitations greater than 0.021193
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5733260421 15.6009952094
|
||
2 0.6916265861 18.8201167647
|
||
3 0.7290120669 19.8374274462
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.601724862699271
|
||
@@ 5 2 -108.483424318687838
|
||
@@ 5 3 -108.446038837902748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8942 %
|
||
|
||
Double Excitation Contribution : 2.1058 %
|
||
|
||
||T1||/||T2|| : 6.8182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.684070 |
|
||
| 7 3 | 1 1 | 37 | | 0.684070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.034247 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.034247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.197883
|
||
|
||
Printed all double excitations greater than 0.029023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8777 %
|
||
|
||
Double Excitation Contribution : 3.1223 %
|
||
|
||
||T1||/||T2|| : 5.5702
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.556164 |
|
||
| 5 1 | 1 2 | 15 | | 0.415079 |
|
||
| 6 2 | 1 1 | 29 | | 0.485161 |
|
||
| 7 3 | 1 1 | 37 | | 0.485161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.046635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.196853
|
||
|
||
Printed all double excitations greater than 0.035340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0088 %
|
||
|
||
Double Excitation Contribution : 4.9912 %
|
||
|
||
||T1||/||T2|| : 4.3629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.401995 |
|
||
| 5 1 | 1 2 | 15 | | 0.841312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.053239 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.055936 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.076002 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.050517 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.050517 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.076002 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.046566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
Printed all single excitations greater than 0.194945
|
||
|
||
Printed all double excitations greater than 0.044682
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4824181559 13.1272657909
|
||
2 0.5225829138 14.2202044495
|
||
3 0.6772154318 18.4279693083
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.692632748877230
|
||
@@ 5 2 -108.652467990988740
|
||
@@ 5 3 -108.497835472980611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5309 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1443 % / 0.3248 %
|
||
|
||
||T1||/||T2|| : 14.5658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.671152 |
|
||
| 6 2 | 2 1 | 30 | | -0.202639 |
|
||
| 7 3 | 1 1 | 37 | | 0.671152 |
|
||
| 7 3 | 2 1 | 38 | | -0.202639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003045 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003096 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003096 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003045 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004272 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009653 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003107 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004204 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003004 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003500 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003494 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005467 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003235 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003834 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003690 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.003289 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006117 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.002958 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003941 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004408 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.005752 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003673 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011865 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003648 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003235 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003834 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003690 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.003289 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004408 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.005752 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.003673 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006117 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.002958 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003941 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003414 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.002746 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.003817 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009653 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008740 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003107 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004204 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.006814 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003905 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003494 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004046 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003551 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011865 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004272 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003648 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005467 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003004 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003500 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003439 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004174 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003439 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004174 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003954 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.002787 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003121 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003187 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.002850 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.002773 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006163 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006163 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.008274 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003198 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.008274 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003198 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.002773 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004531 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003831 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003104 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004211 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003225 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.007904 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004564 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004059 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.002916 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004703 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006295 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.002759 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.002816 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.007904 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.002816 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007328 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003225 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003942 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003209 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003954 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002787 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003121 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003187 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.002850 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.008274 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003198 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.002773 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006163 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.002773 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008274 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003198 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004531 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003831 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003104 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006163 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.007904 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.002816 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003225 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004211 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007328 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003225 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004564 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004059 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.002916 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004703 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006295 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.002759 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.007904 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.002816 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003942 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003209 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003834 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003834 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.003817 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008740 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.006814 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003905 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004046 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003551 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003414 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.002746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199530
|
||
|
||
|
||
Printed all double excitations greater than 0.002740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1250 % / 0.3697 %
|
||
|
||
||T1||/||T2|| : 14.1825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.679724 |
|
||
| 7 3 | 1 1 | 37 | | 0.679724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003300 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003300 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004391 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.005220 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010579 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004074 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004664 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004255 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.008193 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004499 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004460 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004918 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003209 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003968 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003407 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004007 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.003748 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003672 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005338 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003416 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.003949 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.004844 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.006492 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.002814 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003843 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.002856 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012290 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.002880 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003834 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003322 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003407 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004007 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003748 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004844 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006492 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.002814 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.003843 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.002856 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003672 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005338 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003416 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003949 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.002880 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003968 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003322 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008771 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005220 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004314 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010579 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004634 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.008193 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004050 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004499 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004460 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004074 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012290 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004391 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003834 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004918 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004664 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004255 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003209 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003988 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003988 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004051 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.002840 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003206 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003226 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.002903 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005929 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008305 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003289 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005047 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003060 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004693 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003966 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003190 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004320 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003441 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003169 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.004988 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.007547 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.004530 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.004987 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003056 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.002867 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004773 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006721 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.002966 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003567 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003822 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | 0.003234 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004051 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002840 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003206 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003226 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.002903 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005047 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003060 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005929 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008305 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003289 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004693 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003966 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003190 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003567 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004320 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | 0.003190 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.004988 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003441 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003169 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004530 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004987 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004773 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006721 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.002966 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.007547 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003056 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.002867 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003822 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003234 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004196 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004294 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003489 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.003606 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003596 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004344 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004196 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004294 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003489 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008771 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004314 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004634 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004050 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.003606 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003596 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.199505
|
||
|
||
|
||
Printed all double excitations greater than 0.002813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1767 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2405 % / 0.5828 %
|
||
|
||
||T1||/||T2|| : 10.9759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.445176 |
|
||
| 1 5 | 2 1 | 46 | | 0.241785 |
|
||
| 5 1 | 1 2 | 15 | | 0.837666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.025798 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.025798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199175
|
||
|
||
|
||
Printed all double excitations greater than 0.018147
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4751068503 12.9283150453
|
||
2 0.8083201701 21.9955107139
|
||
3 0.8601389771 23.4055721796
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.699944054470791
|
||
@@ 6 2 -108.366730734684808
|
||
@@ 6 3 -108.314911927716452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0987 %
|
||
|
||
Double Excitation Contribution : 3.9013 %
|
||
|
||
||T1||/||T2|| : 4.9631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.958837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.093688 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.042223 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.072826 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.045408 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.044603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.196060
|
||
|
||
Printed all double excitations greater than 0.039504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6548 %
|
||
|
||
Double Excitation Contribution : 4.3452 %
|
||
|
||
||T1||/||T2|| : 4.6919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.971815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.044774 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.080583 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.079966 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.045219 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.061950 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.048185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.195607
|
||
|
||
Printed all double excitations greater than 0.041690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5796 %
|
||
|
||
Double Excitation Contribution : 3.4204 %
|
||
|
||
||T1||/||T2|| : 5.3138
|
||
|
||
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 | 17 | | 0.976252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.061506 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054917 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.062423 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.058561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196550
|
||
|
||
Printed all double excitations greater than 0.036989
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4205159948 11.4428223016
|
||
2 0.7965600679 21.6755020531
|
||
3 0.8517913581 23.1784219131
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.754534909980933
|
||
@@ 6 2 -108.378490836938354
|
||
@@ 6 3 -108.323259546666179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2653 % / 0.6816 %
|
||
|
||
||T1||/||T2|| : 10.2278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.966869 |
|
||
| 6 1 | 2 2 | 10 | | -0.225293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024307 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.020397 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.034916 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.021201 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.024207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199051
|
||
|
||
|
||
Printed all double excitations greater than 0.019462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3403 % / 0.8928 %
|
||
|
||
||T1||/||T2|| : 8.9496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.953372 |
|
||
| 5 2 | 1 1 | 17 | | 0.202284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (+) 1376 | 0.026679 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.037725 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.030342 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.037661 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.023226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198763
|
||
|
||
|
||
Printed all double excitations greater than 0.022209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3248 % / 0.8225 %
|
||
|
||
||T1||/||T2|| : 9.2823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.215427 |
|
||
| 5 2 | 1 1 | 17 | | 0.960828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.031894 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.026757 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.022132 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.028588 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.025421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021423
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4751068503 12.9283150453
|
||
2 0.8083201701 21.9955107139
|
||
3 0.8601389771 23.4055721796
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.699944054470805
|
||
@@ 7 2 -108.366730734684822
|
||
@@ 7 3 -108.314911927716452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0987 %
|
||
|
||
Double Excitation Contribution : 3.9013 %
|
||
|
||
||T1||/||T2|| : 4.9631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.958837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.072826 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.045408 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.093688 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.042223 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.044603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.196060
|
||
|
||
Printed all double excitations greater than 0.039504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6548 %
|
||
|
||
Double Excitation Contribution : 4.3452 %
|
||
|
||
||T1||/||T2|| : 4.6919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.971815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.045219 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.079966 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.061950 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.080583 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.044774 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.048185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.195607
|
||
|
||
Printed all double excitations greater than 0.041690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5796 %
|
||
|
||
Double Excitation Contribution : 3.4204 %
|
||
|
||
||T1||/||T2|| : 5.3138
|
||
|
||
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 | 20 | | 0.976252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.058561 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054917 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.061506 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.062423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196550
|
||
|
||
Printed all double excitations greater than 0.036989
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4205159948 11.4428223016
|
||
2 0.7965600679 21.6755020531
|
||
3 0.8517913581 23.1784219131
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.754534909980947
|
||
@@ 7 2 -108.378490836938354
|
||
@@ 7 3 -108.323259546666179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2653 % / 0.6816 %
|
||
|
||
||T1||/||T2|| : 10.2278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.966869 |
|
||
| 7 1 | 2 2 | 10 | | -0.225293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.024207 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.034916 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024307 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.020397 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.021201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199051
|
||
|
||
|
||
Printed all double excitations greater than 0.019462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3403 % / 0.8928 %
|
||
|
||
||T1||/||T2|| : 8.9496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.953372 |
|
||
| 5 3 | 1 1 | 20 | | 0.202284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.030342 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.037661 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (+) 1072 | 0.026679 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.037725 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.023226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198763
|
||
|
||
|
||
Printed all double excitations greater than 0.022209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3248 % / 0.8225 %
|
||
|
||
||T1||/||T2|| : 9.2823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.215427 |
|
||
| 5 3 | 1 1 | 20 | | 0.960828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.028588 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.025421 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.026757 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.031894 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.022132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021423
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5585488291 15.1988867894
|
||
2 0.5733260098 15.6009943304
|
||
3 1.0938862008 29.7661576926
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.616502075678952
|
||
@@ 8 2 -108.601724895000572
|
||
@@ 8 3 -108.081164703984101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2078 %
|
||
|
||
Double Excitation Contribution : 1.7922 %
|
||
|
||
||T1||/||T2|| : 7.4026
|
||
|
||
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 | 15 | | -0.681444 |
|
||
| 7 2 | 1 1 | 7 | | 0.681456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.008700 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.007131 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.007293 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.012857 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.007243 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.006709 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.017685 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.007243 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.006709 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.008838 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.008047 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008097 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.006368 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009687 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.006366 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009687 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.008048 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008097 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008091 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.008700 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.007133 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.017684 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.007243 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.007292 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.012858 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.007243 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.008839 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008091 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008285 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.005839 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.006529 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006699 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.005942 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.017474 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.006677 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.013107 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.017474 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.006677 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009791 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008315 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006596 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.013107 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.016349 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.005705 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009893 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009893 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.006478 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.016349 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.005704 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006478 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007956 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008285 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.005840 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.006529 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006699 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.005942 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.013107 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.013107 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.017475 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.006677 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.017475 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.006677 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009790 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008314 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006596 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009893 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.006478 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009893 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.016349 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.005705 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.016349 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.005704 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006478 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007956 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.008700 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.020610 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011904 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.007243 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.011088 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.013777 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.015528 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.007077 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.007243 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.012768 |
|
||
| 7 1 2 1 | 3 6 1 2 | 9 19 | 4810 | 0.005480 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.007132 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.007859 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.006088 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.010011 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.008693 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.008838 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.011099 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.008427 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.005988 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010405 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.006644 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.005672 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005764 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.008700 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.015528 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.007077 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.007243 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.013778 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.007132 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.020610 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011904 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.007243 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.010013 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.007859 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.006087 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.008693 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.008839 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.011098 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.008426 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.005987 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010404 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.006643 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005763 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.012766 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.011086 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.005672 |
|
||
| 4 3 5 3 | 1 3 1 1 | 23 36 | 5249 | -0.005481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
Printed all double excitations greater than 0.005355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8942 %
|
||
|
||
Double Excitation Contribution : 2.1058 %
|
||
|
||
||T1||/||T2|| : 6.8182
|
||
|
||
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 | 15 | | 0.684073 |
|
||
| 7 2 | 1 1 | 7 | | 0.684066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.034248 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.034250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.197883
|
||
|
||
Printed all double excitations greater than 0.029023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3646 %
|
||
|
||
Double Excitation Contribution : 3.6354 %
|
||
|
||
||T1||/||T2|| : 5.1486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.674761 |
|
||
| 7 2 | 2 1 | 8 | | -0.675161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.039994 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.039977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.196331
|
||
|
||
Printed all double excitations greater than 0.038133
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5225835176 14.2202208786
|
||
2 0.5580866268 15.1863096234
|
||
3 1.0771557208 29.3108981715
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.652467387230047
|
||
@@ 8 2 -108.616964278039461
|
||
@@ 8 3 -108.097895184047303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1250 % / 0.3697 %
|
||
|
||
||T1||/||T2|| : 14.1827
|
||
|
||
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 | 15 | | 0.679727 |
|
||
| 7 2 | 1 1 | 7 | | 0.679721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004008 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003277 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005956 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003300 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.003794 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007303 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003300 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003828 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003770 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004505 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.003770 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004050 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004505 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003828 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003988 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004008 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008770 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.003793 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004313 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007302 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004634 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003278 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005956 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003988 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004052 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.002841 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003206 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003226 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.002903 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008306 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003288 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005047 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.003060 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004693 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003967 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003191 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005929 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004529 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.004986 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003056 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.002867 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004320 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007548 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004988 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003568 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003596 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004773 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.006721 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.002966 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003441 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003169 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003822 |
|
||
| 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | -0.003234 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004052 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.002840 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003206 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003226 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.002902 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005929 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005047 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.003059 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008306 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003288 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004692 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003966 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003190 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004320 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | -0.003190 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004988 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003441 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004529 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.004986 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004773 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.006722 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.002966 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003568 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003596 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007548 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003169 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003056 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.002867 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003822 |
|
||
| 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | -0.003234 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003407 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004197 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004295 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.003748 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.010247 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004464 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003991 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.004843 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.006491 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.007260 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003435 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003606 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006068 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003489 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.002814 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.003844 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.002857 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004663 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004255 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004344 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.003673 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005338 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.003416 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.003949 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.002881 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004919 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003210 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.002847 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003407 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004197 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004295 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.003748 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008769 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.007258 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004314 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003436 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004634 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003606 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.004842 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.006490 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003489 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.010246 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004464 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004662 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.002815 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.003844 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.002857 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004255 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004344 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.003672 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005338 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.003416 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.003949 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.002881 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004919 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003210 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006068 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004050 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003991 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.002847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.199505
|
||
|
||
|
||
Printed all double excitations greater than 0.002813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1555 % / 0.5012 %
|
||
|
||
||T1||/||T2|| : 12.2994
|
||
|
||
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 | 15 | | 0.685311 |
|
||
| 7 2 | 1 1 | 7 | | -0.685287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.016831 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.016831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.016208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8820 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2646 % / 0.8534 %
|
||
|
||
||T1||/||T2|| : 9.4045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.677453 |
|
||
| 7 2 | 2 1 | 8 | | 0.677470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.012159 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.015532 |
|
||
| 7 3 3 2 | 5 6 1 1 | 41 12 | (+) 668 | -0.004641 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.007573 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.008543 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | 0.017305 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.008544 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | (+) 860 | 0.005885 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.007573 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.015532 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.012160 |
|
||
| 1 2 5 3 | 10 2 1 1 | 54 15 | (+) 852 | -0.004641 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.007363 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.006925 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009379 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.010123 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | (-) 1369 | -0.006399 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005569 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.009296 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005569 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005066 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | -0.004415 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005773 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.007677 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.008544 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004647 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.007726 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.004650 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | 0.004425 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.004993 |
|
||
| 8 7 3 5 | 2 2 1 1 | 32 32 | (+) 2583 | -0.005182 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | (-) 2886 | 0.006399 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009378 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.010124 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005066 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.007363 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.009296 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.006925 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | -0.004414 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (+) 3570 | 0.005436 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (+) 3608 | 0.006807 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005773 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.007677 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.007726 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.004649 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.004994 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | 0.004426 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.008543 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004647 |
|
||
| 5 6 3 5 | 10 2 1 1 | 29 32 | (+) 4100 | -0.005182 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017083 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004468 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.014629 |
|
||
| 8 1 1 1 | 3 4 2 2 | 6 17 | (-) 4757 | 0.004768 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.007291 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.014199 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.009851 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.014798 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.019070 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005103 |
|
||
| 7 1 2 1 | 1 3 1 2 | 7 16 | (+) 4733 | 0.004629 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.012016 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.005063 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.006536 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.015656 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.007414 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004494 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.005590 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.006878 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006038 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.008155 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.010089 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (+) 4747 | 0.004467 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.009212 |
|
||
| 6 1 3 1 | 7 4 1 2 | 21 17 | (-) 4772 | 0.004852 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.005590 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.019071 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005104 |
|
||
| 7 2 2 2 | 8 7 1 1 | 14 33 | (+) 5165 | 0.004629 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.007291 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.014198 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.009851 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.014798 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017084 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004469 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.015656 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.005063 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.006536 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.007414 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004493 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.006878 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006038 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.008154 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.010088 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (+) 5179 | 0.004467 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.009211 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 35 | (-) 5204 | 0.004853 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.017303 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.012015 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | (+) 5190 | -0.005885 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.014628 |
|
||
| 6 3 3 3 | 6 1 1 1 | 20 34 | (-) 5196 | 0.004768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.198879
|
||
|
||
|
||
Printed all double excitations greater than 0.004229
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1750509048069517
|
||
Iter. 1: Coupled cluster CCSD energy : -109.1750199738699081
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1808418646014900
|
||
Iter. 3: Coupled cluster CCSD energy : -109.1810856931782467
|
||
Iter. 4: Coupled cluster CCSD energy : -109.1812084192568335
|
||
Iter. 5: Coupled cluster CCSD energy : -109.1812240693886196
|
||
Iter. 6: Coupled cluster CCSD energy : -109.1812270401232610
|
||
Iter. 7: Coupled cluster CCSD energy : -109.1812276975828553
|
||
Iter. 8: Coupled cluster CCSD energy : -109.1812277239046125
|
||
Iter. 9: Coupled cluster CCSD energy : -109.1812277121214976
|
||
Iter. 10: Coupled cluster CCSD energy : -109.1812277129118627
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.181227712912
|
||
Final 2-norm of the CC vector function: 1.95234316D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8404704454
|
||
|
||
Total RSTAR energy: -109.1750509048
|
||
|
||
Total CCSD energy: -109.1812277129
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7093391019 19.3020988361
|
||
2 0.7772745227 21.1507156745
|
||
3 0.8259910203 22.4763590079
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.471888611043525
|
||
@@ 1 2 -108.403953190186201
|
||
@@ 1 3 -108.355236692592200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5096 %
|
||
|
||
Double Excitation Contribution : 5.4904 %
|
||
|
||
||T1||/||T2|| : 4.1489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.954811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.053093 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.083164 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.049374 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.083164 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.049374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.194432
|
||
|
||
Printed all double excitations greater than 0.046863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1633 %
|
||
|
||
Double Excitation Contribution : 4.8367 %
|
||
|
||
||T1||/||T2|| : 4.4357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.585896 |
|
||
| 2 2 | 1 1 | 27 | | -0.276253 |
|
||
| 3 3 | 1 1 | 34 | | -0.276253 |
|
||
| 5 5 | 1 1 | 41 | | 0.659822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.048459 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.061944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.195103
|
||
|
||
Printed all double excitations greater than 0.043985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0098 %
|
||
|
||
Double Excitation Contribution : 6.9902 %
|
||
|
||
||T1||/||T2|| : 3.6477
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.703892 |
|
||
| 5 5 | 1 1 | 41 | | -0.651497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.084874 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.084874 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.078023 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.078023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.192883
|
||
|
||
Printed all double excitations greater than 0.052878
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6484474233 17.6451519765
|
||
2 0.7294814197 19.8501991853
|
||
3 0.8177768531 22.2528401472
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.532780289571051
|
||
@@ 1 2 -108.451746293218974
|
||
@@ 1 3 -108.363450859831076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3105 % / 0.9007 %
|
||
|
||
||T1||/||T2|| : 9.0311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.928699 |
|
||
| 5 5 | 1 1 | 41 | | 0.265621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.035532 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.035532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198785
|
||
|
||
|
||
Printed all double excitations greater than 0.022011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7404 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2160 % / 1.0436 %
|
||
|
||
||T1||/||T2|| : 8.8539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.269499 |
|
||
| 1 1 | 2 2 | 15 | | 0.684473 |
|
||
| 5 5 | 1 1 | 41 | | 0.660471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.022615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198736
|
||
|
||
|
||
Printed all double excitations greater than 0.022446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6797 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3298 % / 0.9905 %
|
||
|
||
||T1||/||T2|| : 8.6454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.396100 |
|
||
| 2 2 | 1 1 | 27 | | -0.592708 |
|
||
| 3 3 | 1 1 | 34 | | -0.592708 |
|
||
| 5 5 | 1 1 | 41 | | -0.297876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.023526 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.027256 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.027256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198675
|
||
|
||
|
||
Printed all double excitations greater than 0.022980
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.5717941329 15.5593098395
|
||
2 0.7474931154 20.3403223574
|
||
3 0.7962827952 21.6679570788
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.609433580006083
|
||
@@ 2 2 -108.433734597512426
|
||
@@ 2 3 -108.384944917756258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3826 %
|
||
|
||
Double Excitation Contribution : 7.6174 %
|
||
|
||
||T1||/||T2|| : 3.4825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.942653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.159019 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.062214 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.098493 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.060359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.192232
|
||
|
||
Printed all double excitations greater than 0.055199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7013 %
|
||
|
||
Double Excitation Contribution : 5.2987 %
|
||
|
||
||T1||/||T2|| : 4.2276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.966411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.074810 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.076103 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.078717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.194629
|
||
|
||
Printed all double excitations greater than 0.046038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0077 %
|
||
|
||
Double Excitation Contribution : 3.9923 %
|
||
|
||
||T1||/||T2|| : 4.9039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.975085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.071529 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.050157 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.046686 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.045454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195967
|
||
|
||
Printed all double excitations greater than 0.039962
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.4765209099 12.9667935637
|
||
2 0.7267874174 19.7768916548
|
||
3 0.7821904000 21.2844835004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.704706803000335
|
||
@@ 2 2 -108.454440295475948
|
||
@@ 2 3 -108.399037312889476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2112 % / 1.1258 %
|
||
|
||
||T1||/||T2|| : 8.5901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.962832 |
|
||
| 6 5 | 2 1 | 32 | | -0.229737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.028079 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.025841 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049534 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.025492 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.028141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198658
|
||
|
||
|
||
Printed all double excitations greater than 0.023126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2898 % / 1.1108 %
|
||
|
||
||T1||/||T2|| : 8.3903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.310399 |
|
||
| 2 1 | 1 2 | 8 | | 0.933453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.023867 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.038394 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.036897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198594
|
||
|
||
|
||
Printed all double excitations greater than 0.023670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6910 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2536 % / 1.0554 %
|
||
|
||
||T1||/||T2|| : 8.6830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.934018 |
|
||
| 2 1 | 1 2 | 8 | | -0.311204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.024517 |
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.025169 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.028915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198687
|
||
|
||
|
||
Printed all double excitations greater than 0.022882
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.5717941329 15.5593098395
|
||
2 0.7474931154 20.3403223574
|
||
3 0.7962827952 21.6679570788
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.609433580006083
|
||
@@ 3 2 -108.433734597512426
|
||
@@ 3 3 -108.384944917756258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3826 %
|
||
|
||
Double Excitation Contribution : 7.6174 %
|
||
|
||
||T1||/||T2|| : 3.4825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.942653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.098493 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.159019 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.062214 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.060359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.192232
|
||
|
||
Printed all double excitations greater than 0.055199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7013 %
|
||
|
||
Double Excitation Contribution : 5.2987 %
|
||
|
||
||T1||/||T2|| : 4.2276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.966411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.074810 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.078717 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.076103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.194629
|
||
|
||
Printed all double excitations greater than 0.046038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0077 %
|
||
|
||
Double Excitation Contribution : 3.9923 %
|
||
|
||
||T1||/||T2|| : 4.9039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.975085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.071529 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.050157 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.046686 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.045454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195967
|
||
|
||
Printed all double excitations greater than 0.039962
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.4765209099 12.9667935637
|
||
2 0.7267874174 19.7768916548
|
||
3 0.7821904000 21.2844835004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.704706803000349
|
||
@@ 3 2 -108.454440295475933
|
||
@@ 3 3 -108.399037312889476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2112 % / 1.1258 %
|
||
|
||
||T1||/||T2|| : 8.5901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.962832 |
|
||
| 7 5 | 2 1 | 32 | | -0.229737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049534 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.025492 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.028079 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.028141 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.025841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198658
|
||
|
||
|
||
Printed all double excitations greater than 0.023126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2898 % / 1.1108 %
|
||
|
||
||T1||/||T2|| : 8.3903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.310399 |
|
||
| 3 1 | 1 2 | 8 | | 0.933453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.023867 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.036897 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198594
|
||
|
||
|
||
Printed all double excitations greater than 0.023670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6910 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2536 % / 1.0554 %
|
||
|
||
||T1||/||T2|| : 8.6830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.934018 |
|
||
| 3 1 | 1 2 | 8 | | -0.311204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.024517 |
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.025169 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.028915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198687
|
||
|
||
|
||
Printed all double excitations greater than 0.022882
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8504994786 23.1432680816
|
||
2 0.8542706675 23.2458873528
|
||
3 1.0072066395 27.4074868469
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.330728234348484
|
||
@@ 4 2 -108.326957045405223
|
||
@@ 4 3 -108.174021073389341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8781 %
|
||
|
||
Double Excitation Contribution : 4.1219 %
|
||
|
||
||T1||/||T2|| : 4.8229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.691349 |
|
||
| 3 2 | 1 1 | 7 | | 0.691349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043055 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041083 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.041083 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.195835
|
||
|
||
Printed all double excitations greater than 0.040605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0392 %
|
||
|
||
Double Excitation Contribution : 3.9608 %
|
||
|
||
||T1||/||T2|| : 4.9242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.691948 |
|
||
| 3 2 | 1 1 | 7 | | -0.691948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 1 | 9 1 | 9 | -0.008057 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | -0.011952 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 9 | 305 | 0.008057 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011952 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.016822 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | 0.012655 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.011487 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.009090 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | -0.016822 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | 0.009090 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | -0.011487 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | -0.022861 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | 0.014349 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | -0.032895 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | 0.015197 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.016822 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | 0.011487 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | -0.009090 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.012655 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.016822 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.011487 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.009090 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | 0.016551 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.016551 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.016551 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.016551 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.032641 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.009286 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.022861 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.032895 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.014349 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.015197 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | 0.032641 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | -0.009286 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | 0.010439 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | 0.009676 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | 0.009292 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010439 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.037450 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | 0.010057 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | -0.010439 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | -0.009676 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | 0.010068 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.037450 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.026915 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.024795 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.009676 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | -0.012933 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | 0.010084 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.028896 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.013267 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | 0.012140 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | 0.010053 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.026915 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.024795 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.009676 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | -0.010068 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.009292 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.012933 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.028896 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.013267 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.012140 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.010053 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.010057 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.010439 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.037450 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.010084 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.037450 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | 0.010053 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | -0.010053 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | 0.012670 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.012100 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012180 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | -0.008962 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.033215 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.016266 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.012670 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.012100 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | 0.008897 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010178 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | -0.008722 |
|
||
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | 0.008897 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | -0.012180 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | 0.008962 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | -0.033215 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | 0.016266 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | 0.010178 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | 0.008722 |
|
||
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | 0.008897 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | -0.008897 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | -0.013777 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.013777 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.008695 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | 0.010638 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.025206 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | -0.016194 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | 0.012424 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | 0.010678 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.008853 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.028291 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | -0.016194 |
|
||
| 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | -0.008526 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.008695 |
|
||
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | 0.013723 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | -0.009168 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.008695 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.010638 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.012424 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.008695 |
|
||
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.013723 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.028291 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.016194 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | -0.010678 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.008853 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.025206 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.016194 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.009168 |
|
||
| 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | 0.008526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
Printed all single excitations greater than 0.195999
|
||
|
||
Printed all double excitations greater than 0.007961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0012 %
|
||
|
||
Double Excitation Contribution : 96.9988 %
|
||
|
||
||T1||/||T2|| : 0.1759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | -0.164930 |
|
||
| 8 5 | 1 1 | 21 | | 0.049698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.513555 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.774100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
Printed all single excitations greater than 0.034648
|
||
|
||
Printed all double excitations greater than 0.196976
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8371909812 22.7811254462
|
||
2 0.8552520517 23.2725921742
|
||
3 0.9855462761 26.8180783747
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.344036731723293
|
||
@@ 4 2 -108.325975661246247
|
||
@@ 4 3 -108.195681436846641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9196 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1871 % / 0.8932 %
|
||
|
||
||T1||/||T2|| : 9.5687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.701803 |
|
||
| 3 2 | 1 1 | 7 | | 0.701803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005710 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005710 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.006829 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005391 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.004896 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.008523 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004566 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.005785 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005106 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010696 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006974 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.015087 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.007192 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.004896 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.008523 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.005785 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004566 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.005391 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006829 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004351 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008379 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.008926 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008379 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004351 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.011011 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.016711 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.004335 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005106 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010696 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.015087 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.006974 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.007192 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.011011 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.016711 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.004335 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004980 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004276 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005355 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.005746 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.016900 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004513 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005226 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005592 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016125 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007302 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.014190 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010203 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.012654 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.004891 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005127 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006654 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006613 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005001 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.009648 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.014848 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005074 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.007009 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006066 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005032 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007302 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.014190 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010203 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.012654 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.004891 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005592 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004980 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005127 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006654 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.009648 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.014848 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005074 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007009 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006066 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005032 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004513 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005226 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004276 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005355 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005746 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.016125 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005001 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.016900 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006613 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007114 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006199 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.006053 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004406 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.016063 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.007890 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.007114 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006199 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.004496 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005303 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.006053 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004406 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.016063 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.007890 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005303 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.004496 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006666 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006666 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.005896 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007608 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.005646 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.009874 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005330 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007036 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006365 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004962 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.015507 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008254 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.004988 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.005896 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.005646 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.007036 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007608 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.015507 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008254 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006365 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004962 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.009874 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005330 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.004988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198917
|
||
|
||
|
||
Printed all double excitations greater than 0.004158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1990 % / 1.0184 %
|
||
|
||
||T1||/||T2|| : 9.0079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.701784 |
|
||
| 3 2 | 1 1 | 7 | | -0.701784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008088 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | 0.005966 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005966 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007123 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.005653 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.007123 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | -0.005811 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | 0.011693 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.007248 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.016065 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | -0.007748 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007123 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.005653 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007123 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | 0.004850 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | 0.010389 |
|
||
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | -0.005106 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.004850 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | -0.005106 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.004850 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.006063 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004850 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012618 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.017236 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.004467 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005811 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011693 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.016065 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007248 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.007748 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012618 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.017236 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.004467 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | 0.005287 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | 0.004896 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005465 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005287 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005862 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.019576 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.004439 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.005158 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | -0.005287 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | -0.004896 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | -0.005662 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | -0.017771 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.007109 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.014433 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.009851 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.012494 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.004896 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.005038 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.006589 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | 0.007658 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | -0.004767 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.009399 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.014850 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.004968 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006999 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.006167 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005104 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007109 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.014433 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.009851 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.012494 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.004896 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005662 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005465 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005038 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006589 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.009399 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.014850 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.004968 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.006999 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006167 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005104 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004439 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005158 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005287 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005862 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.017771 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.004767 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019576 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007658 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | 0.005104 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | -0.005104 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | 0.007060 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.006327 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005733 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.016067 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.008150 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.007060 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006327 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005420 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | 0.005733 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | 0.016067 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | -0.008150 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | -0.005420 |
|
||
| 3 2 5 5 | 1 1 1 1 | 34 34 | (-) 4040 | -0.004708 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | 0.006857 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006857 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.007776 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.008964 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | -0.010031 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.009520 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | 0.005709 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | -0.006404 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.004650 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005018 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.017881 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | 0.010632 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005834 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.007776 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.010031 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.006404 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.008964 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.017881 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.010632 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.004650 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005018 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.009520 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005709 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.004413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0074 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7757 % / 99.2169 %
|
||
|
||
||T1||/||T2|| : 0.0086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.006022 |
|
||
| 3 2 | 1 1 | 7 | | -0.006022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.513867 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.782667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9363
|
||
|
||
|
||
Printed all single excitations greater than 0.001721
|
||
|
||
|
||
Printed all double excitations greater than 0.199993
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5643493959 15.3567282411
|
||
2 0.6870231539 18.6948510011
|
||
3 0.7327832683 19.9400470552
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.616878316988320
|
||
@@ 5 2 -108.494204559042856
|
||
@@ 5 3 -108.448444444652637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6211 %
|
||
|
||
Double Excitation Contribution : 3.3789 %
|
||
|
||
||T1||/||T2|| : 5.3474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.678880 |
|
||
| 7 3 | 1 1 | 37 | | 0.678880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.061239 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.061239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.196592
|
||
|
||
Printed all double excitations greater than 0.036764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5109 %
|
||
|
||
Double Excitation Contribution : 4.4891 %
|
||
|
||
||T1||/||T2|| : 4.6126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.567410 |
|
||
| 5 1 | 1 2 | 15 | | 0.399710 |
|
||
| 6 2 | 1 1 | 29 | | 0.477157 |
|
||
| 7 3 | 1 1 | 37 | | 0.477157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.055846 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.043985 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.043985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.195459
|
||
|
||
Printed all double excitations greater than 0.042375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0951 %
|
||
|
||
Double Excitation Contribution : 5.9049 %
|
||
|
||
||T1||/||T2|| : 3.9919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.376953 |
|
||
| 1 5 | 2 1 | 46 | | 0.211392 |
|
||
| 5 1 | 1 2 | 15 | | 0.836253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.063461 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.062994 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.072941 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.049313 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.049313 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.072941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
Printed all single excitations greater than 0.194005
|
||
|
||
Printed all double excitations greater than 0.048600
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4733574615 12.8807117536
|
||
2 0.5158705805 14.0375525695
|
||
3 0.6748896432 18.3646813810
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.707870251408153
|
||
@@ 5 2 -108.665357132377110
|
||
@@ 5 3 -108.506338069689448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1438 % / 0.4370 %
|
||
|
||
||T1||/||T2|| : 13.0829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.670047 |
|
||
| 6 2 | 2 1 | 30 | | -0.205332 |
|
||
| 7 3 | 1 1 | 37 | | 0.670047 |
|
||
| 7 3 | 2 1 | 38 | | -0.205332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003703 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003292 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003292 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003703 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003342 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008704 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003293 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004558 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006141 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003494 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003922 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003362 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003617 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.007365 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004016 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003885 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.005763 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004230 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011727 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003167 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003312 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003922 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003362 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003885 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.005763 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004230 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003617 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007365 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004016 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003167 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003393 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.003625 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008704 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009327 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003293 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.006188 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004234 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004007 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003680 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011727 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003342 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003312 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006141 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004558 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003494 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003869 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004614 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003869 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004614 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004005 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003194 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003508 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003527 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003262 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003824 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008613 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008613 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003101 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009740 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003727 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009740 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003727 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003824 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005246 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004998 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004204 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004259 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004327 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003823 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010069 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003340 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007288 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004642 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003242 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004655 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008336 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003673 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003879 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010069 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.003879 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007300 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003823 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005311 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003050 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004005 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003194 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003508 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003527 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003262 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009740 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003727 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003824 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004259 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008613 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003101 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003824 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009740 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003727 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005246 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004998 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004204 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008613 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010069 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.003879 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003823 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004327 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007300 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003823 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003340 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007288 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003242 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004655 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008336 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003673 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010069 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003879 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004642 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005311 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003050 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003922 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003922 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.003625 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009327 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.006188 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004234 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004007 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003680 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199418
|
||
|
||
|
||
Printed all double excitations greater than 0.003049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3858 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1108 % / 0.5034 %
|
||
|
||
||T1||/||T2|| : 12.7208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.678637 |
|
||
| 7 3 | 1 1 | 37 | | 0.678637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003426 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003426 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.003323 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.003897 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012016 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004590 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004834 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005380 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.008606 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005246 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004741 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005451 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003926 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003374 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004357 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003882 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.003567 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003955 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006634 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003321 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.003649 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.004181 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.007027 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.004581 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.011954 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003365 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003309 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003308 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003882 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003567 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004181 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.007027 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004581 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003955 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006634 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003321 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003649 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003365 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004357 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003308 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006558 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003897 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003455 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012016 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003637 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.008606 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003476 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005246 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004741 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004590 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011954 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003323 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003309 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005451 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004834 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005380 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003926 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003374 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004147 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004147 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004159 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003252 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003644 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003502 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003370 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003817 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008612 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.003154 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009969 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003943 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005284 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003589 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005255 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005199 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004422 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004515 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004298 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003437 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003803 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005896 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009859 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003698 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.008175 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003351 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005021 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004686 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.008558 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003717 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003791 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003762 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005184 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004159 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003252 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003644 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003502 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003370 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005284 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003589 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004515 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008612 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003154 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003817 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009969 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003943 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005255 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005199 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004422 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003762 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004298 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005896 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003437 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003803 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003698 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008175 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004686 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008558 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003717 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009859 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003791 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003351 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005021 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005184 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004284 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005741 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003291 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005622 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.003637 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004878 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003705 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006496 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003239 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004284 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005741 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003291 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005622 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006558 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.003637 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003455 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003637 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003239 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003476 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004878 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003705 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.199385
|
||
|
||
|
||
Printed all double excitations greater than 0.003135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1936 % / 0.8440 %
|
||
|
||
||T1||/||T2|| : 9.7662
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.481452 |
|
||
| 1 5 | 2 1 | 46 | | 0.252848 |
|
||
| 5 1 | 1 2 | 15 | | 0.812441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.025219 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.025219 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.020438 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.020438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.020372
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4725811445 12.8595870923
|
||
2 0.8060275741 21.9331260014
|
||
3 0.8536438281 23.2288301862
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.708646568450988
|
||
@@ 6 2 -108.375200138857153
|
||
@@ 6 3 -108.327583884764607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6787 %
|
||
|
||
Double Excitation Contribution : 5.3213 %
|
||
|
||
||T1||/||T2|| : 4.2181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.950999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.122885 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.078340 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.052482 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.047901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.194606
|
||
|
||
Printed all double excitations greater than 0.046136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9271 %
|
||
|
||
Double Excitation Contribution : 6.0729 %
|
||
|
||
||T1||/||T2|| : 3.9328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.960952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.088322 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.085316 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.049572 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.057471 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.056247 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.056357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.193832
|
||
|
||
Printed all double excitations greater than 0.049286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3482 %
|
||
|
||
Double Excitation Contribution : 4.6518 %
|
||
|
||
||T1||/||T2|| : 4.5273
|
||
|
||
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 | 17 | | 0.968695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.047789 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.056635 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.048587 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.071728 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.047692 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.060553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.195293
|
||
|
||
Printed all double excitations greater than 0.043136
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4184458918 11.3864919328
|
||
2 0.7926893686 21.5701749674
|
||
3 0.8450526477 22.9950522732
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.762781821113379
|
||
@@ 6 2 -108.388538344337519
|
||
@@ 6 3 -108.336175065249037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2207 % / 0.9172 %
|
||
|
||
||T1||/||T2|| : 9.3210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.964684 |
|
||
| 6 1 | 2 2 | 10 | | -0.229925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024445 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.023084 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.043058 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.022318 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.023597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.198859
|
||
|
||
|
||
Printed all double excitations greater than 0.021334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2120 % / 1.3970 %
|
||
|
||
||T1||/||T2|| : 7.8200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.950509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.041987 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.042631 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.029495 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.032610 |
|
||
| 3 4 5 1 | 5 2 1 2 | 38 5 | (-) 4524 | 0.025905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.198385
|
||
|
||
|
||
Printed all double excitations greater than 0.025369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2699 % / 1.1959 %
|
||
|
||
||T1||/||T2|| : 8.1987
|
||
|
||
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 | 17 | | 0.964185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.029698 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.024288 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.025097 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.028522 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.031284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.198529
|
||
|
||
|
||
Printed all double excitations greater than 0.024215
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4725811445 12.8595870923
|
||
2 0.8060275741 21.9331260014
|
||
3 0.8536438281 23.2288301862
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.708646568451002
|
||
@@ 7 2 -108.375200138857153
|
||
@@ 7 3 -108.327583884764607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6787 %
|
||
|
||
Double Excitation Contribution : 5.3213 %
|
||
|
||
||T1||/||T2|| : 4.2181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.950999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.078340 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.052482 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.122885 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.047901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.194606
|
||
|
||
Printed all double excitations greater than 0.046136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9271 %
|
||
|
||
Double Excitation Contribution : 6.0729 %
|
||
|
||
||T1||/||T2|| : 3.9328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.960952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.049572 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.085316 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.057471 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.088322 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.056247 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.056357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.193832
|
||
|
||
Printed all double excitations greater than 0.049286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3482 %
|
||
|
||
Double Excitation Contribution : 4.6518 %
|
||
|
||
||T1||/||T2|| : 4.5273
|
||
|
||
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 | 20 | | 0.968695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.047789 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.047692 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.060553 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.048587 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.056635 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.071728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.195293
|
||
|
||
Printed all double excitations greater than 0.043136
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4184458918 11.3864919328
|
||
2 0.7926893686 21.5701749674
|
||
3 0.8450526477 22.9950522732
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.762781821113379
|
||
@@ 7 2 -108.388538344337505
|
||
@@ 7 3 -108.336175065249023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2207 % / 0.9172 %
|
||
|
||
||T1||/||T2|| : 9.3210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.964684 |
|
||
| 7 1 | 2 2 | 10 | | -0.229925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.023597 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.043058 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024445 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.023084 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.022318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.198859
|
||
|
||
|
||
Printed all double excitations greater than 0.021334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2120 % / 1.3970 %
|
||
|
||
||T1||/||T2|| : 7.8200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.950509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.042631 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.041987 |
|
||
| 8 4 3 1 | 1 2 1 2 | 31 5 | (-) 2357 | 0.025905 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.029495 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.032610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.198385
|
||
|
||
|
||
Printed all double excitations greater than 0.025369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2699 % / 1.1959 %
|
||
|
||
||T1||/||T2|| : 8.1987
|
||
|
||
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 | 20 | | 0.964185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.028522 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.031284 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.024288 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.029698 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.025097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.198529
|
||
|
||
|
||
Printed all double excitations greater than 0.024215
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5527629014 15.0414436881
|
||
2 0.5643493958 15.3567282377
|
||
3 1.0810809276 29.4177084821
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.628464811471517
|
||
@@ 8 2 -108.616878317113986
|
||
@@ 8 3 -108.100146785343668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6214 %
|
||
|
||
Double Excitation Contribution : 2.3786 %
|
||
|
||
||T1||/||T2|| : 6.4064
|
||
|
||
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 | 15 | | -0.678835 |
|
||
| 7 2 | 1 1 | 7 | | 0.678835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011244 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.011388 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.009964 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011949 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009559 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.006759 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.018872 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009559 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.006759 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013055 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.010696 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007948 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.007194 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010170 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.007194 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010170 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.010696 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007948 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008039 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011244 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.011388 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.018872 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009559 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.009964 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011949 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009559 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013055 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008039 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008262 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006688 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007414 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006724 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006726 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019678 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007835 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007040 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.017403 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.006506 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.007201 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019678 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.007835 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007040 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010096 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.010563 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008798 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017403 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.020433 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.007775 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011681 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011681 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007719 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.020433 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.007775 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007719 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011188 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008262 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006688 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007414 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006724 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006726 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007040 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.017403 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017403 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.006506 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.007201 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019678 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.007835 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019678 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007835 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010096 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.010563 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007040 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008798 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011681 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007719 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011681 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.020433 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.007775 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.020433 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.007775 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007719 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011188 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011244 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.018778 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017044 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009559 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.006534 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.010719 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.015074 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.010923 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010121 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009559 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.014221 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.011388 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.009388 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.010622 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.010825 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013055 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.013207 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.007379 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006805 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011040 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007599 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006480 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006686 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011244 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.010923 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010121 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009559 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.015074 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.011388 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.018778 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017044 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009559 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.006534 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.010622 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.009388 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.010825 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013055 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.013207 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.007379 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006805 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011040 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007599 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006686 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.014221 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.010719 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.197607
|
||
|
||
Printed all double excitations greater than 0.006169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6211 %
|
||
|
||
Double Excitation Contribution : 3.3789 %
|
||
|
||
||T1||/||T2|| : 5.3474
|
||
|
||
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 | 15 | | 0.678880 |
|
||
| 7 2 | 1 1 | 7 | | 0.678880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.061239 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.061239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.196592
|
||
|
||
Printed all double excitations greater than 0.036764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3321 %
|
||
|
||
Double Excitation Contribution : 6.6679 %
|
||
|
||
||T1||/||T2|| : 3.7413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.663321 |
|
||
| 7 2 | 2 1 | 8 | | -0.663711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.055108 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.055077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9416
|
||
|
||
Printed all single excitations greater than 0.193217
|
||
|
||
Printed all double excitations greater than 0.051645
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5158716740 14.0375823234
|
||
2 0.5479184615 14.9096197716
|
||
3 1.0189211952 27.7262561219
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.665356038944481
|
||
@@ 8 2 -108.633309251411788
|
||
@@ 8 3 -108.162306517724701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1108 % / 0.5033 %
|
||
|
||
||T1||/||T2|| : 12.7215
|
||
|
||
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 | 15 | | 0.678631 |
|
||
| 7 2 | 1 1 | 7 | | 0.678631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003882 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005687 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003425 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.005056 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007347 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003425 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003882 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.004989 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004673 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.004989 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003475 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004673 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003882 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004148 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003882 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006560 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.005056 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003455 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007347 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003637 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005687 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004148 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004158 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003252 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003644 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003501 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003370 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009969 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003942 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003818 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004510 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.003155 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005283 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.003589 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005255 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005198 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004423 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008612 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003701 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008170 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003348 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005019 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004298 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009859 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003793 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005897 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003761 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003705 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004685 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008558 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003718 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003436 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003803 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005184 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004158 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003252 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003644 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003501 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003370 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008612 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.003155 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005283 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.003589 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009969 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003942 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005255 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005198 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003818 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004423 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004510 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004298 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005897 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003436 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003701 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008170 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004685 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008558 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003718 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003761 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003705 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009859 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003793 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003803 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003348 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005019 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005184 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004284 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005741 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.003567 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.010529 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006222 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.004182 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.007024 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.005320 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004777 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004878 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006853 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003292 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.005624 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.004581 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004830 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005380 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006497 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.003953 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006636 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.003320 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.003649 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003365 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005453 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003926 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003270 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003374 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004284 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005741 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.003567 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006560 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.005320 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003455 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004777 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003637 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004878 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.004182 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.007024 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003292 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.005624 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.010529 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006222 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004830 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.004581 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005380 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006497 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.003953 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006636 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.003320 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.003649 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003365 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005453 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003926 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003374 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006853 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003475 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.199385
|
||
|
||
|
||
Printed all double excitations greater than 0.003135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1371 % / 0.8577 %
|
||
|
||
||T1||/||T2|| : 9.9764
|
||
|
||
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 | 15 | | 0.683185 |
|
||
| 7 2 | 1 1 | 7 | | -0.683185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.031169 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.031169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.199003
|
||
|
||
|
||
Printed all double excitations greater than 0.019947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.9973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7684 % / 91.2343 %
|
||
|
||
||T1||/||T2|| : 0.2948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.235623 |
|
||
| 8 1 | 1 2 | 4 | | -0.136151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.639472 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.639477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
|
||
Printed all single excitations greater than 0.056559
|
||
|
||
|
||
Printed all double excitations greater than 0.191836
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1812277129118627
|
||
Iter. 1: Coupled cluster CC3 energy : -109.1941954431566728
|
||
Iter. 2: Coupled cluster CC3 energy : -109.1939164267634652
|
||
Iter. 3: Coupled cluster CC3 energy : -109.1942248291772586
|
||
Iter. 4: Coupled cluster CC3 energy : -109.1942321914674352
|
||
Iter. 5: Coupled cluster CC3 energy : -109.1942327428660491
|
||
Iter. 6: Coupled cluster CC3 energy : -109.1942332829448361
|
||
Iter. 7: Coupled cluster CC3 energy : -109.1942335342690740
|
||
Iter. 8: Coupled cluster CC3 energy : -109.1942335563302890
|
||
Iter. 9: Coupled cluster CC3 energy : -109.1942335594478521
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.194233559448
|
||
Final 2-norm of the CC vector function: 1.73163697D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8404704454
|
||
|
||
Total RSTAR energy: -109.1812277129
|
||
|
||
Total CC3 energy: -109.1942335594
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.825991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7063886084 19.2218118236
|
||
2 0.7746134905 21.0783053036
|
||
3 0.8227907197 22.3892743976
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.487844951087268
|
||
@@ 1 2 -108.419620068971696
|
||
@@ 1 3 -108.371442839767866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8989 %
|
||
|
||
Double Excitation Contribution : 7.1011 %
|
||
|
||
||T1||/||T2|| : 3.6169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.947479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063859 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.097868 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.054023 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.097868 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.054023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.192768
|
||
|
||
Printed all double excitations greater than 0.053296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1507 %
|
||
|
||
Double Excitation Contribution : 5.8493 %
|
||
|
||
||T1||/||T2|| : 4.0120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.583816 |
|
||
| 2 2 | 1 1 | 27 | | -0.278387 |
|
||
| 3 3 | 1 1 | 34 | | -0.278387 |
|
||
| 5 5 | 1 1 | 41 | | 0.654622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.053292 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.067931 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.050561 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.050561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.194063
|
||
|
||
Printed all double excitations greater than 0.048371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1485 %
|
||
|
||
Double Excitation Contribution : 9.8515 %
|
||
|
||
||T1||/||T2|| : 3.0250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.692921 |
|
||
| 5 5 | 1 1 | 41 | | -0.641710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.106168 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.106168 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.092692 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.092692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.189893
|
||
|
||
Printed all double excitations greater than 0.062774
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.822791
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.706385 19.221713
|
||
2 0.774615 21.078336
|
||
3 0.822786 22.389155
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.371447227519553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8989 %
|
||
|
||
Double Excitation Contribution : 7.1011 %
|
||
|
||
||T1||/||T2|| : 3.6169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.947478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063859 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.097868 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.054023 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.097868 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.054023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.192768
|
||
|
||
Printed all double excitations greater than 0.053296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1507 %
|
||
|
||
Double Excitation Contribution : 5.8493 %
|
||
|
||
||T1||/||T2|| : 4.0120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.583813 |
|
||
| 2 2 | 1 1 | 27 | | -0.278389 |
|
||
| 3 3 | 1 1 | 34 | | -0.278389 |
|
||
| 5 5 | 1 1 | 41 | | 0.654619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.053293 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.067930 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.050560 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.050560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.194063
|
||
|
||
Printed all double excitations greater than 0.048371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1485 %
|
||
|
||
Double Excitation Contribution : 9.8515 %
|
||
|
||
||T1||/||T2|| : 3.0250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.692925 |
|
||
| 5 5 | 1 1 | 41 | | -0.641707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.106167 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.106167 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.092693 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.092693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.189893
|
||
|
||
Printed all double excitations greater than 0.062774
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.774615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.706411 19.222430
|
||
2 0.774657 21.079494
|
||
|
||
Converged root to diff. -0.000043 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.419576373838822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9296 %
|
||
|
||
Double Excitation Contribution : 7.0704 %
|
||
|
||
||T1||/||T2|| : 3.6254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.947638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063610 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.097584 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.053964 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.097584 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.053964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.192800
|
||
|
||
Printed all double excitations greater than 0.053180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1679 %
|
||
|
||
Double Excitation Contribution : 5.8321 %
|
||
|
||
||T1||/||T2|| : 4.0183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.583834 |
|
||
| 2 2 | 1 1 | 27 | | -0.278341 |
|
||
| 3 3 | 1 1 | 34 | | -0.278341 |
|
||
| 5 5 | 1 1 | 41 | | 0.654722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.053183 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.067809 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.050419 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.050419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.194080
|
||
|
||
Printed all double excitations greater than 0.048300
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.706411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.706444 19.223312
|
||
|
||
Converged root to diff. -0.000032 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.487789810511444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9694 %
|
||
|
||
Double Excitation Contribution : 7.0306 %
|
||
|
||
||T1||/||T2|| : 3.6364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.947851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063303 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.097221 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.053884 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.097221 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.053884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.192841
|
||
|
||
Printed all double excitations greater than 0.053031
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.817777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6460217669 17.5791465084
|
||
2 0.7280292741 19.8106842949
|
||
3 0.8138981325 22.1472947908
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.548211792499743
|
||
@@ 1 2 -108.466204285301217
|
||
@@ 1 3 -108.380335426964578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4802 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3921 % / 1.1277 %
|
||
|
||
||T1||/||T2|| : 8.0496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.926164 |
|
||
| 5 5 | 1 1 | 41 | | 0.268077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.040946 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.040946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198474
|
||
|
||
|
||
Printed all double excitations greater than 0.024656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2681 % / 1.3063 %
|
||
|
||
||T1||/||T2|| : 7.9067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.265459 |
|
||
| 1 1 | 2 2 | 15 | | 0.683768 |
|
||
| 5 5 | 1 1 | 41 | | 0.660286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.025284 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.026499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198419
|
||
|
||
|
||
Printed all double excitations greater than 0.025095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4185 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3971 % / 1.1844 %
|
||
|
||
||T1||/||T2|| : 7.8885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.340222 |
|
||
| 2 2 | 1 1 | 27 | | -0.622820 |
|
||
| 3 3 | 1 1 | 34 | | -0.622820 |
|
||
| 5 5 | 1 1 | 41 | | -0.242085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.028546 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.030171 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.030171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198412
|
||
|
||
|
||
Printed all double excitations greater than 0.025152
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.813898
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.646016 17.579002
|
||
2 0.728024 19.810532
|
||
3 0.813896 22.147231
|
||
|
||
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 -108.380337788956879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3921 % / 1.1278 %
|
||
|
||
||T1||/||T2|| : 8.0495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.926180 |
|
||
| 5 5 | 1 1 | 41 | | 0.268040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.040948 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.040948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198474
|
||
|
||
|
||
Printed all double excitations greater than 0.024657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2681 % / 1.3063 %
|
||
|
||
||T1||/||T2|| : 7.9069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.265413 |
|
||
| 1 1 | 2 2 | 15 | | 0.683767 |
|
||
| 5 5 | 1 1 | 41 | | 0.660303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.025283 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.026499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198419
|
||
|
||
|
||
Printed all double excitations greater than 0.025095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4185 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3971 % / 1.1844 %
|
||
|
||
||T1||/||T2|| : 7.8886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.340232 |
|
||
| 2 2 | 1 1 | 27 | | -0.622821 |
|
||
| 3 3 | 1 1 | 34 | | -0.622821 |
|
||
| 5 5 | 1 1 | 41 | | -0.242077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.028546 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.030170 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.030170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198412
|
||
|
||
|
||
Printed all double excitations greater than 0.025152
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.728024
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.646063 17.580278
|
||
2 0.728055 19.811389
|
||
|
||
Converged root to diff. -0.000031 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.466178394483933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3896 % / 1.1217 %
|
||
|
||
||T1||/||T2|| : 8.0728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.926326 |
|
||
| 5 5 | 1 1 | 41 | | 0.267809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.040795 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.040795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.198483
|
||
|
||
|
||
Printed all double excitations greater than 0.024587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4354 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2663 % / 1.2983 %
|
||
|
||
||T1||/||T2|| : 7.9318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.265340 |
|
||
| 1 1 | 2 2 | 15 | | 0.683748 |
|
||
| 5 5 | 1 1 | 41 | | 0.660426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.025171 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.026355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198429
|
||
|
||
|
||
Printed all double excitations greater than 0.025017
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.646063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.646108 17.581504
|
||
|
||
Converged root to diff. -0.000045 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.548125144001958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3874 % / 1.1159 %
|
||
|
||
||T1||/||T2|| : 8.0946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.926417 |
|
||
| 5 5 | 1 1 | 41 | | 0.267682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.040651 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.040651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.198491
|
||
|
||
|
||
Printed all double excitations greater than 0.024521
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.796283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5690737862 15.4852854407
|
||
2 0.7452794197 20.2800846345
|
||
3 0.7901181634 21.5002089169
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.625159773226954
|
||
@@ 2 2 -108.448954139701385
|
||
@@ 2 3 -108.404115395998517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8516 %
|
||
|
||
Double Excitation Contribution : 10.1484 %
|
||
|
||
||T1||/||T2|| : 2.9755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.929138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.191738 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.070509 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.120055 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.075255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.189580
|
||
|
||
Printed all double excitations greater than 0.063713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2103 %
|
||
|
||
Double Excitation Contribution : 6.7897 %
|
||
|
||
||T1||/||T2|| : 3.7052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.959874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.087515 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.088455 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.092198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.193091
|
||
|
||
Printed all double excitations greater than 0.052114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0641 %
|
||
|
||
Double Excitation Contribution : 4.9359 %
|
||
|
||
||T1||/||T2|| : 4.3886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.970795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081359 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058562 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054797 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.054435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195002
|
||
|
||
Printed all double excitations greater than 0.044434
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.790118
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569079 15.485434
|
||
2 0.745283 20.280174
|
||
3 0.790133 21.500613
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.404100535772827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8519 %
|
||
|
||
Double Excitation Contribution : 10.1481 %
|
||
|
||
||T1||/||T2|| : 2.9756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.929140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.191737 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.070508 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.120053 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.075254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.189581
|
||
|
||
Printed all double excitations greater than 0.063712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2133 %
|
||
|
||
Double Excitation Contribution : 6.7867 %
|
||
|
||
||T1||/||T2|| : 3.7060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.959887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.087486 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.088432 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.092174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.193094
|
||
|
||
Printed all double excitations greater than 0.052103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0659 %
|
||
|
||
Double Excitation Contribution : 4.9341 %
|
||
|
||
||T1||/||T2|| : 4.3894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.970803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081338 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058545 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054787 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.054419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195003
|
||
|
||
Printed all double excitations greater than 0.044426
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.745283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569137 15.487014
|
||
2 0.745300 20.280634
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.448933954592917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8956 %
|
||
|
||
Double Excitation Contribution : 10.1044 %
|
||
|
||
||T1||/||T2|| : 2.9827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.929384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.191195 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.070419 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.119666 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.075041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.189627
|
||
|
||
Printed all double excitations greater than 0.063575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2380 %
|
||
|
||
Double Excitation Contribution : 6.7620 %
|
||
|
||
||T1||/||T2|| : 3.7133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.960016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.087258 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.088236 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.091956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.193120
|
||
|
||
Printed all double excitations greater than 0.052008
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.569137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569350 15.492807
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.569350
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569350 15.492803
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.624883521626941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0376 %
|
||
|
||
Double Excitation Contribution : 9.9624 %
|
||
|
||
||T1||/||T2|| : 3.0063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.930175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.189423 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.070104 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.118459 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.074282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.189776
|
||
|
||
Printed all double excitations greater than 0.063127
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.782190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4760745715 12.9546480786
|
||
2 0.7252263890 19.7344139092
|
||
3 0.7771197225 21.1465033455
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.718158987913540
|
||
@@ 2 2 -108.469007170486549
|
||
@@ 2 3 -108.417113836970714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2605 % / 1.4290 %
|
||
|
||
||T1||/||T2|| : 7.6281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.960850 |
|
||
| 6 5 | 2 1 | 32 | | -0.230550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.032249 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.030824 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.059927 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.029001 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032436 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.028177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198303
|
||
|
||
|
||
Printed all double excitations greater than 0.025996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3673 % / 1.3986 %
|
||
|
||
||T1||/||T2|| : 7.4585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.328168 |
|
||
| 2 1 | 1 2 | 8 | | 0.925274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.027354 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.044138 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.042517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198226
|
||
|
||
|
||
Printed all double excitations greater than 0.026577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3197 % / 1.3359 %
|
||
|
||
||T1||/||T2|| : 7.7071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.930244 |
|
||
| 2 1 | 1 2 | 8 | | -0.317616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028540 |
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.029533 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.034955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198337
|
||
|
||
|
||
Printed all double excitations greater than 0.025734
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.777120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.476069 12.954508
|
||
2 0.725217 19.734170
|
||
3 0.777120 21.146511
|
||
|
||
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 -108.417113561032778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2605 % / 1.4290 %
|
||
|
||
||T1||/||T2|| : 7.6281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.960850 |
|
||
| 6 5 | 2 1 | 32 | | -0.230549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.032249 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.030824 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.059927 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.029001 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032436 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.028177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198303
|
||
|
||
|
||
Printed all double excitations greater than 0.025996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3673 % / 1.3987 %
|
||
|
||
||T1||/||T2|| : 7.4583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.328089 |
|
||
| 2 1 | 1 2 | 8 | | 0.925302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.027353 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.044139 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.042519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198226
|
||
|
||
|
||
Printed all double excitations greater than 0.026578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3197 % / 1.3359 %
|
||
|
||
||T1||/||T2|| : 7.7072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.930263 |
|
||
| 2 1 | 1 2 | 8 | | -0.317562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028540 |
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.029532 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.034954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198337
|
||
|
||
|
||
Printed all double excitations greater than 0.025734
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.725217
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.476114 12.955726
|
||
2 0.725242 19.734847
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.468991251935606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2596 % / 1.4237 %
|
||
|
||
||T1||/||T2|| : 7.6425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.960894 |
|
||
| 6 5 | 2 1 | 32 | | -0.230500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.032163 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.030723 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.059754 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028960 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032343 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.028106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198310
|
||
|
||
|
||
Printed all double excitations greater than 0.025948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3657 % / 1.3932 %
|
||
|
||
||T1||/||T2|| : 7.4735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.327984 |
|
||
| 2 1 | 1 2 | 8 | | 0.925386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.027278 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.044026 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.042408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198233
|
||
|
||
|
||
Printed all double excitations greater than 0.026525
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.476114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.476299 12.960746
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.476299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.476299 12.960750
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.717934746602936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2562 % / 1.4012 %
|
||
|
||
||T1||/||T2|| : 7.7030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.961070 |
|
||
| 6 5 | 2 1 | 32 | | -0.230295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.031826 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.030358 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.059009 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028770 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031981 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.027745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198336
|
||
|
||
|
||
Printed all double excitations greater than 0.025748
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.796283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5690737862 15.4852854407
|
||
2 0.7452794197 20.2800846345
|
||
3 0.7901181634 21.5002089169
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.625159773226954
|
||
@@ 3 2 -108.448954139701385
|
||
@@ 3 3 -108.404115395998517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8516 %
|
||
|
||
Double Excitation Contribution : 10.1484 %
|
||
|
||
||T1||/||T2|| : 2.9755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.929138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.120055 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.191738 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.070509 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.075255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.189580
|
||
|
||
Printed all double excitations greater than 0.063713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2103 %
|
||
|
||
Double Excitation Contribution : 6.7897 %
|
||
|
||
||T1||/||T2|| : 3.7052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.959874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.087515 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.092198 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.088455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.193091
|
||
|
||
Printed all double excitations greater than 0.052114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0641 %
|
||
|
||
Double Excitation Contribution : 4.9359 %
|
||
|
||
||T1||/||T2|| : 4.3886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.970795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081359 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058562 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054797 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.054435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195002
|
||
|
||
Printed all double excitations greater than 0.044434
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.790118
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569079 15.485434
|
||
2 0.745283 20.280174
|
||
3 0.790133 21.500613
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.404100535772827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8519 %
|
||
|
||
Double Excitation Contribution : 10.1481 %
|
||
|
||
||T1||/||T2|| : 2.9756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.929140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.120053 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.191737 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.070508 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.075254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.189581
|
||
|
||
Printed all double excitations greater than 0.063712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2133 %
|
||
|
||
Double Excitation Contribution : 6.7867 %
|
||
|
||
||T1||/||T2|| : 3.7060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.959887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.087486 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.092174 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.088432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.193094
|
||
|
||
Printed all double excitations greater than 0.052103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0659 %
|
||
|
||
Double Excitation Contribution : 4.9341 %
|
||
|
||
||T1||/||T2|| : 4.3894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.970803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081338 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058545 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054787 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.054419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195003
|
||
|
||
Printed all double excitations greater than 0.044426
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.745283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569137 15.487014
|
||
2 0.745300 20.280634
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.448933954592917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8956 %
|
||
|
||
Double Excitation Contribution : 10.1044 %
|
||
|
||
||T1||/||T2|| : 2.9827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.929384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.119666 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.191195 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.070419 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.075041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.189627
|
||
|
||
Printed all double excitations greater than 0.063575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2380 %
|
||
|
||
Double Excitation Contribution : 6.7620 %
|
||
|
||
||T1||/||T2|| : 3.7133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.960016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.087258 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.091956 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.088236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.193120
|
||
|
||
Printed all double excitations greater than 0.052008
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.569137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569350 15.492807
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.569350
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569350 15.492803
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.624883521626941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0376 %
|
||
|
||
Double Excitation Contribution : 9.9624 %
|
||
|
||
||T1||/||T2|| : 3.0063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.930175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.118459 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.189423 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.070104 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.074282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.189776
|
||
|
||
Printed all double excitations greater than 0.063127
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.782190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4760745715 12.9546480786
|
||
2 0.7252263890 19.7344139092
|
||
3 0.7771197225 21.1465033455
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.718158987913540
|
||
@@ 3 2 -108.469007170486549
|
||
@@ 3 3 -108.417113836970714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2605 % / 1.4290 %
|
||
|
||
||T1||/||T2|| : 7.6281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.960850 |
|
||
| 7 5 | 2 1 | 32 | | -0.230550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.059927 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.029001 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.032249 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032436 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.030824 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.028177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198303
|
||
|
||
|
||
Printed all double excitations greater than 0.025996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3673 % / 1.3986 %
|
||
|
||
||T1||/||T2|| : 7.4585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.328168 |
|
||
| 3 1 | 1 2 | 8 | | 0.925274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.027354 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.042517 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.044138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198226
|
||
|
||
|
||
Printed all double excitations greater than 0.026577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3197 % / 1.3359 %
|
||
|
||
||T1||/||T2|| : 7.7071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.930244 |
|
||
| 3 1 | 1 2 | 8 | | -0.317616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028540 |
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.029533 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.034955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198337
|
||
|
||
|
||
Printed all double excitations greater than 0.025734
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.777120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.476069 12.954508
|
||
2 0.725217 19.734170
|
||
3 0.777120 21.146511
|
||
|
||
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 -108.417113561032778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2605 % / 1.4290 %
|
||
|
||
||T1||/||T2|| : 7.6281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.960850 |
|
||
| 7 5 | 2 1 | 32 | | -0.230549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.059927 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.029001 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.032249 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032436 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.030824 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.028177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198303
|
||
|
||
|
||
Printed all double excitations greater than 0.025996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3673 % / 1.3987 %
|
||
|
||
||T1||/||T2|| : 7.4583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.328089 |
|
||
| 3 1 | 1 2 | 8 | | 0.925302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.027353 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.042519 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.044139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198226
|
||
|
||
|
||
Printed all double excitations greater than 0.026578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3197 % / 1.3359 %
|
||
|
||
||T1||/||T2|| : 7.7072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.930263 |
|
||
| 3 1 | 1 2 | 8 | | -0.317562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028540 |
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.029532 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.034954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198337
|
||
|
||
|
||
Printed all double excitations greater than 0.025734
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.725217
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.476114 12.955726
|
||
2 0.725242 19.734847
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.468991251935606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2596 % / 1.4237 %
|
||
|
||
||T1||/||T2|| : 7.6425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.960894 |
|
||
| 7 5 | 2 1 | 32 | | -0.230500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.059754 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028960 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.032163 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032343 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.030723 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.028106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198310
|
||
|
||
|
||
Printed all double excitations greater than 0.025948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3657 % / 1.3932 %
|
||
|
||
||T1||/||T2|| : 7.4735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.327984 |
|
||
| 3 1 | 1 2 | 8 | | 0.925386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.027278 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.042408 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.044026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198233
|
||
|
||
|
||
Printed all double excitations greater than 0.026525
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.476114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.476299 12.960746
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.476299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.476299 12.960750
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.717934746602936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2562 % / 1.4012 %
|
||
|
||
||T1||/||T2|| : 7.7030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.961070 |
|
||
| 7 5 | 2 1 | 32 | | -0.230295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.059009 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028770 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.031826 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031981 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.030358 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.027745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198336
|
||
|
||
|
||
Printed all double excitations greater than 0.025748
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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= 1.007207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8447519491 22.9868698495
|
||
2 0.8484513741 23.0875363235
|
||
3 0.9056414962 24.6437587107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.349481610330884
|
||
@@ 4 2 -108.345782185370126
|
||
@@ 4 3 -108.288592063208114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9156 %
|
||
|
||
Double Excitation Contribution : 5.0844 %
|
||
|
||
||T1||/||T2|| : 4.3207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.687891 |
|
||
| 3 2 | 1 1 | 7 | | 0.687891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.048029 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046618 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046618 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.048029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194849
|
||
|
||
Printed all double excitations greater than 0.045097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0274 %
|
||
|
||
Double Excitation Contribution : 4.9726 %
|
||
|
||
||T1||/||T2|| : 4.3715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.688314 |
|
||
| 3 2 | 1 1 | 7 | | -0.688314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | -0.011959 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011959 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017793 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | 0.014517 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.011952 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.009128 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | -0.017793 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | 0.009128 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | -0.011952 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | -0.024538 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | 0.015122 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | -0.039828 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | 0.017791 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.017793 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | 0.011952 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | -0.009128 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.014517 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.017793 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.011952 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.009128 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | 0.017742 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.017742 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.017742 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.017742 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.039781 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.010907 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.024538 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.039828 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.015122 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.017791 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | 0.039781 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | -0.010907 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | 0.011015 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | 0.010364 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | 0.009560 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.011015 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.042835 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | 0.010346 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | -0.011015 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | -0.010364 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | 0.009975 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.042835 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.030451 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.028633 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.010364 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | -0.013446 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | 0.011002 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.032412 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.014197 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | 0.013008 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | 0.010583 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.030451 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.028633 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.010364 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | -0.009975 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.009560 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.013446 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.032412 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.014197 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.013008 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.010583 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.010346 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.011015 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.042835 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.011002 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.042835 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | 0.010583 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | -0.010583 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | 0.015124 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.013405 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012896 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | -0.009404 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.040988 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.019222 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.015124 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.013405 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | 0.009240 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010678 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | -0.009199 |
|
||
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | 0.009240 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | -0.012896 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | 0.009404 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | -0.040988 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | 0.019222 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | 0.010678 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | 0.009199 |
|
||
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | 0.009240 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | -0.009240 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | -0.013795 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.013795 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.012552 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | 0.012211 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.028320 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | -0.017211 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | 0.015309 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | 0.011866 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010306 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.032399 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | -0.017211 |
|
||
| 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | -0.008976 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.012552 |
|
||
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | 0.016290 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | -0.009808 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.012552 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.012211 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.015309 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.012552 |
|
||
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.016290 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.032399 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.017211 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | -0.011866 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.010306 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.028320 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.017211 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.009808 |
|
||
| 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | 0.008976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.194964
|
||
|
||
Printed all double excitations greater than 0.008920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2946 %
|
||
|
||
Double Excitation Contribution : 98.7054 %
|
||
|
||
||T1||/||T2|| : 0.1145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | -0.104934 |
|
||
| 8 5 | 1 1 | 21 | | 0.038806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.473216 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.809022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.022756
|
||
|
||
Printed all double excitations greater than 0.198701
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.905641
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.844982 22.993130
|
||
2 0.848686 23.093922
|
||
3 0.908502 24.721604
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.908502
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.844977 22.992991
|
||
2 0.848681 23.093779
|
||
3 0.908424 24.719475
|
||
|
||
Converged root to diff. 0.000078 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.285809533784970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9496 %
|
||
|
||
Double Excitation Contribution : 5.0504 %
|
||
|
||
||T1||/||T2|| : 4.3359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.688013 |
|
||
| 3 2 | 1 1 | 7 | | 0.688013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.047853 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046448 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046448 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.047853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.194884
|
||
|
||
Printed all double excitations greater than 0.044946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0639 %
|
||
|
||
Double Excitation Contribution : 4.9361 %
|
||
|
||
||T1||/||T2|| : 4.3885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.688446 |
|
||
| 3 2 | 1 1 | 7 | | -0.688446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | -0.011959 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011959 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017774 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | 0.014455 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.011939 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.009129 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | -0.017774 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | 0.009129 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | -0.011939 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | -0.024491 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | 0.015104 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | -0.039503 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | 0.017695 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.017774 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | 0.011939 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | -0.009129 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.014455 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.017774 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.011939 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.009129 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | 0.017716 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.017716 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.017716 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.017716 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.039513 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.010866 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.024491 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.039503 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.015104 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.017695 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | 0.039513 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | -0.010866 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | 0.011004 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | 0.010340 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | 0.009553 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.011004 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.042665 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | 0.010348 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | -0.011004 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | -0.010340 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | 0.009977 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.042665 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.030313 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.028495 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.010340 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | -0.013439 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | 0.010988 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.032281 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.014176 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | 0.012983 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | 0.010567 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.030313 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.028495 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.010340 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | -0.009977 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.009553 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.013439 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.032281 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.014176 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.012983 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.010567 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.010348 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.011004 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.042665 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.010988 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.042665 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | 0.010567 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | -0.010567 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | 0.015046 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.013371 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012876 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | -0.009393 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.040626 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.019110 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.015046 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.013371 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | 0.009234 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010670 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | -0.009187 |
|
||
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | 0.009234 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | -0.012876 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | 0.009393 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | -0.040626 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | 0.019110 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | 0.010670 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | 0.009187 |
|
||
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | 0.009234 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | -0.009234 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | -0.013795 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.013795 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.012468 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | 0.012182 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.028250 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | -0.017199 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | 0.015198 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | 0.011826 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010261 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.032301 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | -0.017199 |
|
||
| 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | -0.008971 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.012468 |
|
||
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | 0.016232 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | -0.009798 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.012468 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.012182 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.015198 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.012468 |
|
||
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.016232 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.032301 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.017199 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | -0.011826 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.010261 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.028250 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.017199 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.009798 |
|
||
| 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | 0.008971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.195001
|
||
|
||
Printed all double excitations greater than 0.008887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3223 %
|
||
|
||
Double Excitation Contribution : 98.6777 %
|
||
|
||
||T1||/||T2|| : 0.1158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | -0.106144 |
|
||
| 8 5 | 1 1 | 21 | | 0.039164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.475377 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.807314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
Printed all single excitations greater than 0.022998
|
||
|
||
Printed all double excitations greater than 0.198673
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.848681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.845105 22.996488
|
||
2 0.848811 23.097318
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.848811
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.845105 22.996482
|
||
2 0.848811 23.097312
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.345422944089393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9667 %
|
||
|
||
Double Excitation Contribution : 5.0333 %
|
||
|
||
||T1||/||T2|| : 4.3437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.688075 |
|
||
| 3 2 | 1 1 | 7 | | 0.688075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.047760 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046353 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046353 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.047760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.194902
|
||
|
||
Printed all double excitations greater than 0.044870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0829 %
|
||
|
||
Double Excitation Contribution : 4.9171 %
|
||
|
||
||T1||/||T2|| : 4.3974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.688515 |
|
||
| 3 2 | 1 1 | 7 | | -0.688515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | -0.011964 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011964 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017763 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | 0.014421 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.011930 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.009130 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | -0.017763 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | 0.009130 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | -0.011930 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | -0.024462 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | 0.015094 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | -0.039340 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | 0.017650 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.017763 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | 0.011930 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | -0.009130 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.014421 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.017763 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.011930 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.009130 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | 0.017698 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.017698 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.017698 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.017698 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.039380 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.010848 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.024462 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.039340 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.015094 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.017650 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | 0.039380 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | -0.010848 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | 0.010998 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | 0.010328 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | 0.009547 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010998 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.042570 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | 0.010350 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | -0.010998 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | -0.010328 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | 0.009980 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.042570 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.030239 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.028420 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.010328 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | -0.013437 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | 0.010982 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.032211 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.014161 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | 0.012970 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | 0.010557 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.030239 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.028420 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.010328 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | -0.009980 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.009547 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.013437 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.032211 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.014161 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.012970 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.010557 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.010350 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.010998 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.042570 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.010982 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.042570 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | 0.010557 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | -0.010557 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | 0.015009 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.013354 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012862 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | -0.009386 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.040447 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.019057 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.015009 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.013354 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | 0.009230 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010665 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | -0.009181 |
|
||
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | 0.009230 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | -0.012862 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | 0.009386 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | -0.040447 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | 0.019057 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | 0.010665 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | 0.009181 |
|
||
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | 0.009230 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | -0.009230 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | -0.013800 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.013800 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.012419 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | 0.012163 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.028207 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | -0.017192 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | 0.015147 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | 0.011813 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010239 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.032243 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | -0.017192 |
|
||
| 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | -0.008967 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.012419 |
|
||
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | 0.016199 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | -0.009792 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.012419 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.012163 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.015147 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.012419 |
|
||
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.016199 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.032243 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.017192 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | -0.011813 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.010239 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.028207 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.017192 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.009792 |
|
||
| 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | 0.008967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.195021
|
||
|
||
Printed all double excitations greater than 0.008870
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.845105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.845112 22.996656
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.349121975245239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9667 %
|
||
|
||
Double Excitation Contribution : 5.0333 %
|
||
|
||
||T1||/||T2|| : 4.3437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.688075 |
|
||
| 3 2 | 1 1 | 7 | | 0.688075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.047760 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046353 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046353 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.047760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.194902
|
||
|
||
Printed all double excitations greater than 0.044870
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.985546
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8319863782 22.6395009955
|
||
2 0.8496258880 23.1194964732
|
||
3 0.8811813916 23.9781654060
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.362247181215494
|
||
@@ 4 2 -108.344607671443015
|
||
@@ 4 3 -108.313052167830079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2344 % / 1.1310 %
|
||
|
||
||T1||/||T2|| : 8.4994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.700834 |
|
||
| 3 2 | 1 1 | 7 | | 0.700834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005718 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005718 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007230 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006623 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004700 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005178 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009047 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006045 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005540 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011520 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007371 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.018040 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.008326 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005178 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009047 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006045 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006623 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004700 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007230 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004708 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.009141 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009766 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.009141 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004708 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.013803 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.020462 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005343 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.004887 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005540 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011520 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.018040 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007371 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.008326 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013803 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.020462 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.004887 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005343 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005172 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004755 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005674 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.005939 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019539 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004712 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005381 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005579 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018566 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008057 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.016106 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012095 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014548 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005243 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005339 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006932 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007127 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005441 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011137 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.016625 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005612 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.007492 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006526 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005306 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008057 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.016106 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012095 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014548 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005243 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005579 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005172 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005339 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006932 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.011137 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.016625 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005612 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007492 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006526 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005306 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004712 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005381 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004755 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005674 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005939 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018566 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005441 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019539 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007127 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.008521 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006785 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.006440 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019396 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.009170 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.008521 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006785 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.004678 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005596 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.006440 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019396 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.009170 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005596 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.004678 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006696 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006696 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.008708 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.008688 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.006857 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.010512 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005516 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.008686 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.007898 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005675 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.017869 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008874 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.005375 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.008708 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.006857 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.008686 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.008688 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.017869 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008874 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.007898 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005675 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.010512 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005516 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198630
|
||
|
||
|
||
Printed all double excitations greater than 0.004674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2530 % / 1.3038 %
|
||
|
||
||T1||/||T2|| : 7.9521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.700598 |
|
||
| 3 2 | 1 1 | 7 | | -0.700598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008324 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | 0.005955 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005955 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007488 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006986 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.007488 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | -0.006390 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | 0.012589 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.007687 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.019428 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | -0.008936 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007488 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006986 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007488 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | 0.005143 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | 0.012441 |
|
||
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | -0.005824 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.005143 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | -0.005824 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.005143 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.006450 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.005143 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.015823 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.021358 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005536 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006390 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.012589 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.019428 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007687 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.008936 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.015823 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.021358 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.005536 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | 0.005644 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | 0.005291 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005592 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005644 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006047 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.022116 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.005304 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | -0.005644 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | -0.005291 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | -0.005662 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | -0.020398 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.007942 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.016347 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011818 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014470 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.005291 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.005263 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.006867 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | 0.008251 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | -0.005225 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.010948 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.016665 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.005518 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.007464 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.006635 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005388 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007942 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.016347 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.011818 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014470 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005291 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005662 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005592 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005263 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006867 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010948 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.016665 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005518 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007464 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006635 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005388 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005304 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005644 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006047 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.020398 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005225 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.022116 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008251 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | 0.005388 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | -0.005388 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.009229 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | 0.008670 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007106 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.006230 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019850 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.009563 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.008670 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.007106 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005734 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | 0.006230 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | 0.019850 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | -0.009563 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | -0.005734 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | 0.006942 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006942 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.010860 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.010231 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | -0.011645 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.010096 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | 0.005704 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | -0.008153 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.006051 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005736 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.020450 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | 0.011339 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.006281 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.010860 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.011645 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.008153 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.010231 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.020450 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.011339 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006051 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005736 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.010096 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005704 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.006281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.198437
|
||
|
||
|
||
Printed all double excitations greater than 0.004991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7834 % / 99.0142 %
|
||
|
||
||T1||/||T2|| : 0.0450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.031743 |
|
||
| 3 2 | 1 1 | 7 | | -0.031743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.467888 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.808226 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | 0.202750 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | 0.202750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.008998
|
||
|
||
|
||
Printed all double excitations greater than 0.199798
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.881181
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832203 22.645395
|
||
2 0.849865 23.125996
|
||
3 0.884174 24.059597
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.884174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832201 22.645341
|
||
2 0.849863 23.125943
|
||
3 0.884091 24.057339
|
||
|
||
Converged root to diff. 0.000083 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.310142575475638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2326 % / 1.1227 %
|
||
|
||
||T1||/||T2|| : 8.5313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.700868 |
|
||
| 3 2 | 1 1 | 7 | | 0.700868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005721 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005721 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007221 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006568 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004674 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005172 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009035 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006037 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005527 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011490 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007358 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017906 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.008286 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005172 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009035 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006037 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006568 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004674 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007221 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004697 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.009121 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009742 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.009121 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004697 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.013701 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.020344 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005324 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.004854 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005527 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011490 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017906 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007358 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.008286 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013701 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.020344 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.004854 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005324 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005164 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004743 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005667 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.005937 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019447 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004711 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005382 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005580 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018481 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008022 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.016025 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012020 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014474 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005231 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005338 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006928 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007120 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005435 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011071 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.016551 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005596 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.007480 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006512 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005297 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008022 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.016025 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012020 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014474 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005231 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005580 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005164 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005338 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006928 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.011071 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.016551 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005596 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007480 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006512 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005297 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004711 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005382 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004743 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005667 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005937 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018481 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005435 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019447 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007120 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.008486 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006776 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.006424 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019258 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.009130 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.008486 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006776 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.004674 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005589 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.006424 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019258 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.009130 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005589 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.004674 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006697 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006697 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.008665 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.008657 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.006837 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.010491 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005512 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.008638 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.007856 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005658 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.017819 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008866 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.005370 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.008665 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.006837 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.008638 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.008657 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.017819 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008866 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.007856 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005658 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.010491 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005512 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198640
|
||
|
||
|
||
Printed all double excitations greater than 0.004657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2510 % / 1.2911 %
|
||
|
||
||T1||/||T2|| : 7.9904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.700650 |
|
||
| 3 2 | 1 1 | 7 | | -0.700650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008321 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | 0.005958 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005958 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007480 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006930 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.007480 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | -0.006370 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | 0.012566 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.007677 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.019268 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | -0.008891 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007480 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006930 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007480 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | 0.005138 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | 0.012364 |
|
||
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | -0.005799 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.005138 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | -0.005799 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.005138 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.006443 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.005138 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.015701 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.021196 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005503 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006370 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.012566 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.019268 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007677 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.008891 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.015701 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.021196 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.005503 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | 0.005637 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | 0.005277 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005587 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005637 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006046 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.022024 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.005305 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | -0.005637 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | -0.005277 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | -0.005662 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | -0.020315 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.007905 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.016269 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011743 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014398 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.005277 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.005261 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.006863 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | 0.008242 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | -0.005217 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.010883 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.016595 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.005503 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.007455 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.006621 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005379 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007905 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.016269 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.011743 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014398 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005277 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005662 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005587 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005261 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006863 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010883 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.016595 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005503 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007455 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006621 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005379 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005305 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005637 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006046 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.020315 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005217 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.022024 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008242 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | 0.005379 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | -0.005379 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.008277 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | 0.008610 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007084 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.006213 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019660 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.009505 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.008610 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.007084 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005727 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | 0.006213 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | 0.019660 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | -0.009505 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | -0.005727 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | 0.006936 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006936 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.010783 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.010198 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | -0.011605 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.010092 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | 0.005709 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | -0.008080 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.006004 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005718 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.020385 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | 0.011327 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.006272 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.010783 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.011605 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.008080 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.010198 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.020385 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.011327 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006004 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005718 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.010092 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005709 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.006272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.198452
|
||
|
||
|
||
Printed all double excitations greater than 0.004967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7828 % / 99.0546 %
|
||
|
||
||T1||/||T2|| : 0.0404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.028445 |
|
||
| 3 2 | 1 1 | 7 | | -0.028445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.470296 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.806797 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | 0.202940 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | 0.202940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.008064
|
||
|
||
|
||
Printed all double excitations greater than 0.199837
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.849863
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832272 22.647272
|
||
2 0.849934 23.127891
|
||
|
||
Converged root to diff. -0.000072 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.344299165845882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2320 % / 1.1197 %
|
||
|
||
||T1||/||T2|| : 8.5427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.700881 |
|
||
| 3 2 | 1 1 | 7 | | 0.700881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005719 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005719 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007217 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006555 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004668 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005169 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009031 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006035 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005523 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011487 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007358 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017859 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.008271 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005169 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009031 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006035 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006555 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004668 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007217 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004695 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.009117 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009739 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.009117 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004695 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.013658 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.020290 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005309 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.004841 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005523 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011487 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017859 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007358 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.008271 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013658 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.020290 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.004841 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005309 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005163 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004738 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005665 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.005936 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019426 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004710 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005381 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005579 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018460 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008012 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.016003 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012001 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014457 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005228 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005336 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006926 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007115 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005432 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011055 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.016535 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005592 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.007478 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006508 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005295 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008012 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.016003 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012001 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014457 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005228 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005579 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005163 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005336 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006926 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.011055 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.016535 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005592 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007478 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006508 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005295 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004710 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005381 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004738 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005665 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005936 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018460 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005432 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019426 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007115 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.008465 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006769 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.006424 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019203 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.009110 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.008465 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006769 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.004674 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005588 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.006424 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019203 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.009110 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005588 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.004674 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006696 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006696 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.008621 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.008645 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.006823 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.010487 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005512 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.008611 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.007830 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005650 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.017794 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008863 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.005366 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.008621 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.006823 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.008611 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.008645 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.017794 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008863 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.007830 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005650 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.010487 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005512 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198644
|
||
|
||
|
||
Printed all double excitations greater than 0.004651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4609 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2504 % / 1.2887 %
|
||
|
||
||T1||/||T2|| : 7.9983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.700661 |
|
||
| 3 2 | 1 1 | 7 | | -0.700661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008317 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | 0.005963 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005963 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007475 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006918 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.007475 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | -0.006366 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | 0.012556 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.007673 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.019235 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | -0.008880 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007475 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006918 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007475 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | 0.005133 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | 0.012343 |
|
||
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | -0.005790 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.005133 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | -0.005790 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.005133 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.006438 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.005133 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.015676 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.021168 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005500 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006366 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.012556 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.019235 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007673 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.008880 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.015676 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.021168 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.005500 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | 0.005634 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | 0.005274 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005587 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005634 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006043 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.021998 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.005304 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | -0.005634 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | -0.005274 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | -0.005661 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | -0.020287 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.007895 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.016250 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011723 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014379 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.005274 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.005259 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.006862 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | 0.008234 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | -0.005214 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.010868 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.016578 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.005495 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.007448 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.006618 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005376 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007895 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.016250 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.011723 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014379 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005274 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005661 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005587 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005259 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006862 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010868 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.016578 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005495 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007448 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006618 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005376 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005304 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005634 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006043 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.020287 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005214 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.021998 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008234 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | 0.005376 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | -0.005376 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.008261 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | 0.008600 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007080 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.006206 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019627 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.009493 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.008600 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.007080 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005726 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | 0.006206 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | 0.019627 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | -0.009493 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | -0.005726 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | 0.006942 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006942 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.010772 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.010188 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | -0.011595 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.010084 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | 0.005710 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | -0.008069 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.005996 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005715 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.020367 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | 0.011326 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.006270 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.010772 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.011595 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.008069 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.010188 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.020367 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.011326 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.005996 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005715 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.010084 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005710 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.006270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.198455
|
||
|
||
|
||
Printed all double excitations greater than 0.004962
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.832272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832283 22.647583
|
||
|
||
Converged root to diff. -0.000011 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.361950182840644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2320 % / 1.1197 %
|
||
|
||
||T1||/||T2|| : 8.5427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.700881 |
|
||
| 3 2 | 1 1 | 7 | | 0.700881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005719 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005719 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007217 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006555 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004668 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005169 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009031 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006035 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005523 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011487 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007358 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017859 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.008271 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005169 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009031 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006035 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006555 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004668 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007217 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004695 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.009117 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009739 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.009117 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004695 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.013658 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.020290 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005309 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.004841 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005523 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011487 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017859 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007358 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.008271 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013658 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.020290 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.004841 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005309 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005163 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004738 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005665 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.005936 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019426 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004710 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005381 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005579 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018460 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008012 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.016003 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012001 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014457 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005228 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005336 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006926 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007115 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005432 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011055 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.016535 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005592 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.007478 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006508 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005295 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008012 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.016003 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012001 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014457 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005228 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005579 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005163 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005336 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006926 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.011055 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.016535 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005592 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007478 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006508 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005295 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004710 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005381 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004738 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005665 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005936 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018460 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005432 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019426 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007115 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.008465 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006769 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.006424 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019203 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.009110 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.008465 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006769 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.004674 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005588 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.006424 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019203 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.009110 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005588 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.004674 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006696 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006696 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.008621 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.008645 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.006823 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.010487 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005512 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.008611 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.007830 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005650 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.017794 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008863 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.005366 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.008621 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.006823 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.008611 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.008645 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.017794 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008863 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.007830 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005650 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.010487 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005512 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198644
|
||
|
||
|
||
Printed all double excitations greater than 0.004651
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.732783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5599418345 15.2367923938
|
||
2 0.6812725957 18.5383703528
|
||
3 0.7288976698 19.8343145423
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.634291724949605
|
||
@@ 5 2 -108.512960963765536
|
||
@@ 5 3 -108.465335889662398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0145 %
|
||
|
||
Double Excitation Contribution : 3.9855 %
|
||
|
||
||T1||/||T2|| : 4.9083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.677213 |
|
||
| 7 3 | 1 1 | 37 | | 0.677213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.073430 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.073430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.195974
|
||
|
||
Printed all double excitations greater than 0.039927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6823 %
|
||
|
||
Double Excitation Contribution : 5.3177 %
|
||
|
||
||T1||/||T2|| : 4.2196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.539308 |
|
||
| 5 1 | 1 2 | 15 | | 0.376690 |
|
||
| 6 2 | 1 1 | 29 | | 0.498050 |
|
||
| 7 3 | 1 1 | 37 | | 0.498050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.060471 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.055394 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.055394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.194610
|
||
|
||
Printed all double excitations greater than 0.046120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5299 %
|
||
|
||
Double Excitation Contribution : 7.4701 %
|
||
|
||
||T1||/||T2|| : 3.5195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.328807 |
|
||
| 1 5 | 2 1 | 46 | | 0.206007 |
|
||
| 5 1 | 1 2 | 15 | | 0.848177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.071948 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.071441 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.086878 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.056459 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.056459 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.086878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.192385
|
||
|
||
Printed all double excitations greater than 0.054663
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.728898
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.559952 15.237067
|
||
2 0.681281 18.538588
|
||
3 0.728897 19.834305
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.465336240257642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0145 %
|
||
|
||
Double Excitation Contribution : 3.9855 %
|
||
|
||
||T1||/||T2|| : 4.9083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.677213 |
|
||
| 7 3 | 1 1 | 37 | | 0.677213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.073430 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.073430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.195974
|
||
|
||
Printed all double excitations greater than 0.039927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6823 %
|
||
|
||
Double Excitation Contribution : 5.3177 %
|
||
|
||
||T1||/||T2|| : 4.2196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.539291 |
|
||
| 5 1 | 1 2 | 15 | | 0.376734 |
|
||
| 6 2 | 1 1 | 29 | | 0.498042 |
|
||
| 7 3 | 1 1 | 37 | | 0.498042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.060468 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.055394 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.055394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.194610
|
||
|
||
Printed all double excitations greater than 0.046120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5299 %
|
||
|
||
Double Excitation Contribution : 7.4701 %
|
||
|
||
||T1||/||T2|| : 3.5195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.328843 |
|
||
| 1 5 | 2 1 | 46 | | 0.206003 |
|
||
| 5 1 | 1 2 | 15 | | 0.848152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.071947 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.071439 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.086877 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.056461 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.056461 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.086877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.192385
|
||
|
||
Printed all double excitations greater than 0.054663
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.681281
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560085 15.240678
|
||
2 0.681400 18.541846
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.681400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560084 15.240669
|
||
2 0.681400 18.541840
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.512833469967859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0254 %
|
||
|
||
Double Excitation Contribution : 3.9746 %
|
||
|
||
||T1||/||T2|| : 4.9153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.677251 |
|
||
| 7 3 | 1 1 | 37 | | 0.677251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.073194 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.073194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.195985
|
||
|
||
Printed all double excitations greater than 0.039873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6977 %
|
||
|
||
Double Excitation Contribution : 5.3023 %
|
||
|
||
||T1||/||T2|| : 4.2261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.539855 |
|
||
| 5 1 | 1 2 | 15 | | 0.377128 |
|
||
| 6 2 | 1 1 | 29 | | 0.497662 |
|
||
| 7 3 | 1 1 | 37 | | 0.497662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.060381 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.055130 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.055130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.194625
|
||
|
||
Printed all double excitations greater than 0.046054
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.560084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560404 15.249376
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.560404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560404 15.249356
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.633830033957295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0504 %
|
||
|
||
Double Excitation Contribution : 3.9496 %
|
||
|
||
||T1||/||T2|| : 4.9314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.677333 |
|
||
| 7 3 | 1 1 | 37 | | 0.677333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.072643 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.072643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.196011
|
||
|
||
Printed all double excitations greater than 0.039747
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.674890
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4728510666 12.8669320467
|
||
2 0.5143587016 13.9964122506
|
||
3 0.6724233968 18.2975714015
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.721382492871570
|
||
@@ 5 2 -108.679874857862785
|
||
@@ 5 3 -108.521810162669766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1589 % / 0.4935 %
|
||
|
||
||T1||/||T2|| : 12.3401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.670980 |
|
||
| 6 2 | 2 1 | 30 | | -0.202831 |
|
||
| 7 3 | 1 1 | 37 | | 0.670980 |
|
||
| 7 3 | 2 1 | 38 | | -0.202831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003833 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003434 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003434 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003833 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003658 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010191 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003619 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003559 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004798 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006505 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003650 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003238 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004136 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003545 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003994 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008018 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004264 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004872 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.006876 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004528 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013298 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003265 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003375 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003238 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004136 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003545 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004872 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006876 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004528 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003994 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008018 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004264 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003265 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003500 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.004872 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010191 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009533 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003619 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.006593 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004321 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004133 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003566 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013298 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003658 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003375 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006505 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003559 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004798 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003650 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003993 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004690 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003993 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004690 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004198 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003356 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003568 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003679 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003291 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003985 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.009215 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009215 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003453 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010312 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003782 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010312 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003782 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003985 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005784 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005359 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004333 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004809 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004432 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003890 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010583 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003942 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008201 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003265 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005068 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003430 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005038 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008917 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003923 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004042 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010583 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004042 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007597 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003890 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005500 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004198 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003356 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003568 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003679 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003291 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010312 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003782 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003985 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004809 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009215 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003453 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003985 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010312 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003782 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005784 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005359 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004333 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009215 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010583 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004042 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003890 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004432 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007597 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003890 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003942 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008201 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003430 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005038 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008917 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003923 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010583 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004042 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003265 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005068 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005500 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004136 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004136 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.004872 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009533 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.006593 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004321 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004133 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003566 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199347
|
||
|
||
|
||
Printed all double excitations greater than 0.003231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1268 % / 0.5588 %
|
||
|
||
||T1||/||T2|| : 12.0350
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.679090 |
|
||
| 7 3 | 1 1 | 37 | | 0.679090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003542 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003542 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.003652 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.005372 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012243 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004446 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005555 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005686 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.009045 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005314 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004832 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005823 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004083 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003408 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004454 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003439 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004079 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.003702 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004371 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007207 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003570 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.003886 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.005219 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.008296 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.004867 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013582 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003421 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003357 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003433 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003439 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004079 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003702 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005219 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008296 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004867 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004371 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007207 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003570 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003886 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003421 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004454 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003433 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007909 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005372 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003837 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012243 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003981 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.009045 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003615 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005314 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004832 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004446 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013582 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003652 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003357 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005823 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005555 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005686 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004083 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003408 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004225 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004225 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004336 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003404 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003697 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003627 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003391 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003946 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009178 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.003506 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003348 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010518 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003984 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005581 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003606 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005630 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005520 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004552 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005014 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004407 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003563 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003869 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006112 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010376 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.004371 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009097 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003635 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005424 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005020 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009153 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003967 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003951 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003862 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005382 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004336 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003404 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003697 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003627 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003391 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005581 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003606 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005014 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009178 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003506 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003348 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003946 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010518 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003984 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005630 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005520 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004552 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003862 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004407 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006112 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003563 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003869 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004371 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009097 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005020 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009153 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003967 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010376 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003951 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003635 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005424 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005382 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004523 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006078 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003502 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006050 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.003993 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004902 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003941 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006841 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003476 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004523 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006078 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003502 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006050 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007909 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.003993 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003837 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003981 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003476 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003615 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004902 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003941 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.199313
|
||
|
||
|
||
Printed all double excitations greater than 0.003312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2391 % / 1.0464 %
|
||
|
||
||T1||/||T2|| : 8.7630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.473991 |
|
||
| 1 5 | 2 1 | 46 | | 0.253779 |
|
||
| 5 1 | 1 2 | 15 | | 0.815190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.028979 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.028979 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.023419 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.023419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198710
|
||
|
||
|
||
Printed all double excitations greater than 0.022676
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.672423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472853 12.866980
|
||
2 0.514361 13.996487
|
||
3 0.672422 18.297529
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.521811721245967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1589 % / 0.4935 %
|
||
|
||
||T1||/||T2|| : 12.3401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.670980 |
|
||
| 6 2 | 2 1 | 30 | | -0.202831 |
|
||
| 7 3 | 1 1 | 37 | | 0.670980 |
|
||
| 7 3 | 2 1 | 38 | | -0.202831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003833 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003434 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003434 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003833 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003658 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010191 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003619 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003559 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004798 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006505 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003650 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003238 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004136 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003545 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003994 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008018 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004264 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004872 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.006876 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004528 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013298 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003265 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003375 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003238 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004136 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003545 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004872 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006876 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004528 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003994 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008018 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004264 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003265 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003500 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.004872 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010191 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009533 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003619 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.006593 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004321 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004133 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003566 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013298 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003658 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003375 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006505 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003559 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004798 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003650 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003993 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004690 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003993 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004690 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004198 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003356 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003568 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003679 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003291 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003985 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.009215 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009215 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003453 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010312 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003782 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010312 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003782 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003985 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005784 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005359 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004333 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004809 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004432 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003890 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010583 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003942 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008201 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003265 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005068 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003430 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005038 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008917 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003923 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004042 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010583 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004042 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007597 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003890 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005500 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004198 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003356 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003568 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003679 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003291 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010312 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003782 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003985 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004809 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009215 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003453 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003985 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010312 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003782 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005784 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005359 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004333 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009215 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010583 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004042 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003890 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004432 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007597 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003890 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003942 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008201 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003430 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005038 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008917 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003923 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010583 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004042 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003265 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005068 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005500 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004136 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004136 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.004872 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009533 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.006593 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004321 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004133 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003566 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199347
|
||
|
||
|
||
Printed all double excitations greater than 0.003231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1268 % / 0.5588 %
|
||
|
||
||T1||/||T2|| : 12.0350
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.679090 |
|
||
| 7 3 | 1 1 | 37 | | 0.679090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003542 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003542 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.003652 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.005372 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012243 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004446 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005555 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005686 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.009045 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005314 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004832 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005823 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004083 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003408 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004454 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003439 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004079 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.003702 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004371 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007207 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003570 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.003886 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.005219 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.008296 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.004867 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013582 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003421 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003357 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003433 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003439 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004079 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003702 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005219 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008296 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004867 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004371 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007207 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003570 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003886 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003421 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004454 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003433 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007909 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005372 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003837 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012243 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003981 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.009045 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003615 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005314 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004832 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004446 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013582 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003652 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003357 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005823 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005555 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005686 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004083 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003408 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004225 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004225 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004336 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003404 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003697 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003627 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003391 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003946 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009178 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.003506 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003348 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010518 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003984 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005581 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003606 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005630 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005520 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004552 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005014 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004407 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003563 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003869 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006112 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010376 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.004371 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009097 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003635 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005424 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005020 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009153 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003967 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003951 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003862 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005382 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004336 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003404 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003697 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003627 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003391 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005581 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003606 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005014 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009178 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003506 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003348 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003946 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010518 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003984 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005630 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005520 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004552 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003862 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004407 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006112 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003563 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003869 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004371 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009097 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005020 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009153 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003967 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010376 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003951 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003635 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005424 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005382 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004523 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006078 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003502 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006050 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.003993 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004902 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003941 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006841 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003476 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004523 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006078 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003502 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006050 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007909 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.003993 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003837 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003981 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003476 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003615 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004902 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003941 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.199313
|
||
|
||
|
||
Printed all double excitations greater than 0.003312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2391 % / 1.0464 %
|
||
|
||
||T1||/||T2|| : 8.7630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.473991 |
|
||
| 1 5 | 2 1 | 46 | | 0.253779 |
|
||
| 5 1 | 1 2 | 15 | | 0.815190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.028979 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.028979 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.023419 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.023419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198710
|
||
|
||
|
||
Printed all double excitations greater than 0.022676
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.514361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473039 12.872048
|
||
2 0.514609 14.003210
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.514609
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473039 12.872043
|
||
2 0.514608 14.003203
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.679625310280429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1583 % / 0.4913 %
|
||
|
||
||T1||/||T2|| : 12.3676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.670952 |
|
||
| 6 2 | 2 1 | 30 | | -0.202906 |
|
||
| 7 3 | 1 1 | 37 | | 0.670952 |
|
||
| 7 3 | 2 1 | 38 | | -0.202906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003825 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003431 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003431 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003825 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003651 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010124 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003612 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003528 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004789 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006485 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003642 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003226 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004130 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003541 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003971 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.007989 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004248 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004821 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.006821 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004518 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013228 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003262 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003377 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003226 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004130 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003541 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004821 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006821 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004518 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003971 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007989 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004248 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003262 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003495 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.004814 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010124 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009524 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003612 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.006568 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004317 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004129 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003571 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013228 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003651 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003377 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006485 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003528 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004789 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003642 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003987 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004689 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003987 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004689 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004195 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003353 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003567 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003676 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003291 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003980 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.009193 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009193 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003432 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010295 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003781 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010295 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003781 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003980 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005764 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005347 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004328 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004790 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004430 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003888 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010568 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003907 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008163 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003249 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005054 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003423 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005023 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008897 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003915 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004039 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010568 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004039 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007588 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003888 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005495 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004195 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003353 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003567 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003676 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003291 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010295 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003781 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003980 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004790 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009193 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003432 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003980 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010295 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003781 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005764 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005347 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004328 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009193 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010568 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004039 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003888 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004430 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007588 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003888 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003907 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008163 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003423 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005023 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008897 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003915 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010568 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004039 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003249 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005054 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005495 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004130 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004130 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.004814 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009524 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.006568 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004317 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004129 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003571 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.199349
|
||
|
||
|
||
Printed all double excitations greater than 0.003224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3173 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1261 % / 0.5566 %
|
||
|
||
||T1||/||T2|| : 12.0611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.679091 |
|
||
| 7 3 | 1 1 | 37 | | 0.679091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003538 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003538 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.003644 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.005314 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012238 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004454 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005523 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005675 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.009024 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005314 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004828 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005804 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004076 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003406 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004451 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003427 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004072 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.003699 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004353 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007181 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003559 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.003873 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.005168 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.008240 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.004858 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013509 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003419 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003357 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003430 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003427 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004072 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003699 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005168 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008240 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004858 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004353 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007181 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003559 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003873 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003419 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004451 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003430 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007849 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005314 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003825 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012238 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003973 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.009024 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003612 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005314 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004828 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004454 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013509 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003644 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003357 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005804 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005523 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005675 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004076 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003406 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004222 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004222 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004333 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003400 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003696 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003623 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003391 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003942 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009153 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.003485 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003332 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010500 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003983 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005572 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003606 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005611 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005509 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004547 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004992 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004405 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003559 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003867 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006106 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010357 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.004333 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009053 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003622 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005408 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005007 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009132 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003959 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003945 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003858 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005376 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004333 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003400 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003696 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003623 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003391 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005572 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003606 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004992 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009153 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003485 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003332 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003942 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010500 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003983 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005611 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005509 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004547 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003858 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004405 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006106 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003559 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003867 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004333 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009053 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005007 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009132 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003959 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010357 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003945 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003622 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005408 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005376 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004517 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006068 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003494 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006031 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.003976 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004901 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003933 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006830 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003466 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004517 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006068 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003494 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006031 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007849 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.003976 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003825 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003973 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003466 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003612 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004901 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003933 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.199316
|
||
|
||
|
||
Printed all double excitations greater than 0.003305
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.473039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473089 12.873402
|
||
|
||
Converged root to diff. -0.000050 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.721144726284038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1581 % / 0.4909 %
|
||
|
||
||T1||/||T2|| : 12.3732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.670951 |
|
||
| 6 2 | 2 1 | 30 | | -0.202900 |
|
||
| 7 3 | 1 1 | 37 | | 0.670951 |
|
||
| 7 3 | 2 1 | 38 | | -0.202900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003825 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003429 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003429 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003825 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003648 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010117 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003609 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003523 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004789 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006482 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003640 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004127 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003537 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003969 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.007982 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004244 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004815 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.006813 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004515 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013219 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003260 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003375 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004127 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003537 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004815 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006813 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004515 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003969 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007982 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004244 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003260 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003494 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.004808 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010117 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009520 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003609 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.006562 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004316 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004127 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003572 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013219 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003648 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003375 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006482 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003523 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004789 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003640 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003985 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004689 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003985 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004689 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004190 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003351 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003566 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003674 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003291 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003981 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.009190 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009190 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003429 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010291 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003781 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010291 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003781 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003981 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005761 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005344 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004327 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004787 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004429 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003888 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010565 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003904 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008158 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003246 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005051 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003420 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005020 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008895 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003914 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004039 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010565 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004039 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007583 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003888 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005493 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004190 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003351 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003566 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003674 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003291 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010291 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003781 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003981 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004787 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009190 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003429 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003981 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010291 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003781 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005761 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005344 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004327 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009190 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010565 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004039 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003888 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004429 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007583 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003888 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003904 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008158 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003420 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005020 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008895 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003914 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010565 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004039 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003246 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005051 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005493 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004127 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004127 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.004808 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009520 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.006562 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004316 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004127 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003572 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.199350
|
||
|
||
|
||
Printed all double excitations greater than 0.003222
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.853644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4710090646 12.8168086237
|
||
2 0.8048975996 21.9023778316
|
||
3 0.8469370863 23.0463304583
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.723224494828500
|
||
@@ 6 2 -108.389335959876348
|
||
@@ 6 3 -108.347296473100116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3451 %
|
||
|
||
Double Excitation Contribution : 6.6549 %
|
||
|
||
||T1||/||T2|| : 3.7452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.944297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.141961 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.091849 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.058205 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.054320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.193231
|
||
|
||
Printed all double excitations greater than 0.051594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0609 %
|
||
|
||
Double Excitation Contribution : 7.9391 %
|
||
|
||
||T1||/||T2|| : 3.4053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.950708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.106445 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.101730 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.066496 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.070941 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.066997 |
|
||
| 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.059678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.191897
|
||
|
||
Printed all double excitations greater than 0.056353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1346 %
|
||
|
||
Double Excitation Contribution : 5.8654 %
|
||
|
||
||T1||/||T2|| : 4.0061
|
||
|
||
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 | 17 | | 0.962245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.057022 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065167 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057363 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.080587 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057868 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.069744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.194046
|
||
|
||
Printed all double excitations greater than 0.048437
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.846937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471011 12.816856
|
||
2 0.804902 21.902509
|
||
3 0.846954 23.046780
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.347279950985381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3453 %
|
||
|
||
Double Excitation Contribution : 6.6547 %
|
||
|
||
||T1||/||T2|| : 3.7453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.944297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.141960 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.091848 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.058204 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.054315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.193231
|
||
|
||
Printed all double excitations greater than 0.051593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0647 %
|
||
|
||
Double Excitation Contribution : 7.9353 %
|
||
|
||
||T1||/||T2|| : 3.4062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.950733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.106412 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.101696 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.066467 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.070913 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.066971 |
|
||
| 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.059672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.191901
|
||
|
||
Printed all double excitations greater than 0.056339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1371 %
|
||
|
||
Double Excitation Contribution : 5.8629 %
|
||
|
||
||T1||/||T2|| : 4.0070
|
||
|
||
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 | 17 | | 0.962258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.057003 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065147 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057345 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.080567 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057851 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.069721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.194049
|
||
|
||
Printed all double excitations greater than 0.048427
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.804902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471041 12.817676
|
||
2 0.804925 21.903112
|
||
|
||
Converged root to diff. -0.000022 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.389308996208939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3659 %
|
||
|
||
Double Excitation Contribution : 6.6341 %
|
||
|
||
||T1||/||T2|| : 3.7515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.944411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.141679 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.091631 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.058148 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.054190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.193252
|
||
|
||
Printed all double excitations greater than 0.051514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0944 %
|
||
|
||
Double Excitation Contribution : 7.9056 %
|
||
|
||
||T1||/||T2|| : 3.4131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.950900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.106125 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.101439 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.066315 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.070666 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.066785 |
|
||
| 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.059522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.191932
|
||
|
||
Printed all double excitations greater than 0.056234
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.471041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471268 12.823855
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.471268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471268 12.823853
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.722965607907241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4966 %
|
||
|
||
Double Excitation Contribution : 6.5034 %
|
||
|
||
||T1||/||T2|| : 3.7917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.945109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.139840 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.090305 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.057733 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.053467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.193387
|
||
|
||
Printed all double excitations greater than 0.051003
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.845053
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4169196094 11.3449596757
|
||
2 0.7918542555 21.5474503846
|
||
3 0.8391332761 22.8339779791
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.777313950062023
|
||
@@ 6 2 -108.402379303953353
|
||
@@ 6 3 -108.355100283355981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2677 % / 1.1236 %
|
||
|
||
||T1||/||T2|| : 8.4187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.963377 |
|
||
| 6 1 | 2 2 | 10 | | -0.229801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.027527 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025782 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.050361 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.025257 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.027801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198604
|
||
|
||
|
||
Printed all double excitations greater than 0.023591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9315 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2619 % / 1.8066 %
|
||
|
||
||T1||/||T2|| : 6.8808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.944204 |
|
||
| 5 2 | 1 1 | 17 | | 0.199666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.050022 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.050458 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.035515 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.037518 |
|
||
| 3 4 5 1 | 5 2 1 2 | 38 5 | (-) 4524 | 0.031612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.197921
|
||
|
||
|
||
Printed all double excitations greater than 0.028764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3462 % / 1.5591 %
|
||
|
||
||T1||/||T2|| : 7.1754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.206280 |
|
||
| 5 2 | 1 1 | 17 | | 0.959607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034317 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.028566 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.028660 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.035049 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.035983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198086
|
||
|
||
|
||
Printed all double excitations greater than 0.027606
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.839133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416916 11.344853
|
||
2 0.791844 21.547159
|
||
3 0.839132 22.833950
|
||
|
||
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 -108.355101309712069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2677 % / 1.1236 %
|
||
|
||
||T1||/||T2|| : 8.4187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.963377 |
|
||
| 6 1 | 2 2 | 10 | | -0.229800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.027527 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025782 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.050361 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.025257 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.027801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198604
|
||
|
||
|
||
Printed all double excitations greater than 0.023591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9315 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2619 % / 1.8066 %
|
||
|
||
||T1||/||T2|| : 6.8807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.944219 |
|
||
| 5 2 | 1 1 | 17 | | 0.199597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.050023 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.050459 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.035516 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.037519 |
|
||
| 3 4 5 1 | 5 2 1 2 | 38 5 | (-) 4524 | 0.031612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.197921
|
||
|
||
|
||
Printed all double excitations greater than 0.028765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3462 % / 1.5590 %
|
||
|
||
||T1||/||T2|| : 7.1755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.206209 |
|
||
| 5 2 | 1 1 | 17 | | 0.959622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034317 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.028566 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.028660 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.035048 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.035984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198086
|
||
|
||
|
||
Printed all double excitations greater than 0.027606
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.791844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416962 11.346106
|
||
2 0.791874 21.547997
|
||
|
||
Converged root to diff. -0.000031 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.402359230861805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2670 % / 1.1203 %
|
||
|
||
||T1||/||T2|| : 8.4313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.963406 |
|
||
| 6 1 | 2 2 | 10 | | -0.229772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.027473 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025754 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.050248 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.025192 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.027726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198608
|
||
|
||
|
||
Printed all double excitations greater than 0.023556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2607 % / 1.7993 %
|
||
|
||
||T1||/||T2|| : 6.8952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.944303 |
|
||
| 5 2 | 1 1 | 17 | | 0.199538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.049876 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.050318 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.035425 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.037410 |
|
||
| 3 4 5 1 | 5 2 1 2 | 38 5 | (-) 4524 | 0.031536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.197929
|
||
|
||
|
||
Printed all double excitations greater than 0.028706
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.416962
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417265 11.354365
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417265 11.354368
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.776968201503706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6387 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2624 % / 1.0989 %
|
||
|
||
||T1||/||T2|| : 8.5123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.963587 |
|
||
| 6 1 | 2 2 | 10 | | -0.229580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.027129 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025549 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.049522 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.024828 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.027295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198634
|
||
|
||
|
||
Printed all double excitations greater than 0.023335
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.853644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4710090646 12.8168086237
|
||
2 0.8048975996 21.9023778316
|
||
3 0.8469370863 23.0463304583
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.723224494828500
|
||
@@ 7 2 -108.389335959876348
|
||
@@ 7 3 -108.347296473100116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3451 %
|
||
|
||
Double Excitation Contribution : 6.6549 %
|
||
|
||
||T1||/||T2|| : 3.7452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.944297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.091849 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.058205 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.141961 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.054320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.193231
|
||
|
||
Printed all double excitations greater than 0.051594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0609 %
|
||
|
||
Double Excitation Contribution : 7.9391 %
|
||
|
||
||T1||/||T2|| : 3.4053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.950708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.101730 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.066496 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.106445 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.070941 |
|
||
| 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.059678 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.066997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.191897
|
||
|
||
Printed all double excitations greater than 0.056353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1346 %
|
||
|
||
Double Excitation Contribution : 5.8654 %
|
||
|
||
||T1||/||T2|| : 4.0061
|
||
|
||
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 | 20 | | 0.962245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.057022 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057868 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.069744 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057363 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065167 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.080587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.194046
|
||
|
||
Printed all double excitations greater than 0.048437
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.846937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471011 12.816856
|
||
2 0.804902 21.902509
|
||
3 0.846954 23.046780
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.347279950985381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3453 %
|
||
|
||
Double Excitation Contribution : 6.6547 %
|
||
|
||
||T1||/||T2|| : 3.7453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.944297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.091848 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.058204 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.141960 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.054315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.193231
|
||
|
||
Printed all double excitations greater than 0.051593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0647 %
|
||
|
||
Double Excitation Contribution : 7.9353 %
|
||
|
||
||T1||/||T2|| : 3.4062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.950733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.101696 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.066467 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.106412 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.070913 |
|
||
| 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.059672 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.066971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.191901
|
||
|
||
Printed all double excitations greater than 0.056339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1371 %
|
||
|
||
Double Excitation Contribution : 5.8629 %
|
||
|
||
||T1||/||T2|| : 4.0070
|
||
|
||
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 | 20 | | 0.962258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.057003 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057851 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.069721 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057345 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065147 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.080567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.194049
|
||
|
||
Printed all double excitations greater than 0.048427
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.804902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471041 12.817676
|
||
2 0.804925 21.903112
|
||
|
||
Converged root to diff. -0.000022 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.389308996208939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3659 %
|
||
|
||
Double Excitation Contribution : 6.6341 %
|
||
|
||
||T1||/||T2|| : 3.7515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.944411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.091631 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.058148 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.141679 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.054190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.193252
|
||
|
||
Printed all double excitations greater than 0.051514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0944 %
|
||
|
||
Double Excitation Contribution : 7.9056 %
|
||
|
||
||T1||/||T2|| : 3.4131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.950900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.101439 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.066315 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.106125 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.070666 |
|
||
| 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.059522 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.066785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.191932
|
||
|
||
Printed all double excitations greater than 0.056234
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.471041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471268 12.823855
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.471268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471268 12.823853
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.722965607907241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4966 %
|
||
|
||
Double Excitation Contribution : 6.5034 %
|
||
|
||
||T1||/||T2|| : 3.7917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.945109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.090305 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.057733 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.139840 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.053467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.193387
|
||
|
||
Printed all double excitations greater than 0.051003
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.845053
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4169196094 11.3449596757
|
||
2 0.7918542555 21.5474503846
|
||
3 0.8391332761 22.8339779791
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.777313950062023
|
||
@@ 7 2 -108.402379303953353
|
||
@@ 7 3 -108.355100283355981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2677 % / 1.1236 %
|
||
|
||
||T1||/||T2|| : 8.4187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.963377 |
|
||
| 7 1 | 2 2 | 10 | | -0.229801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.027801 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.050361 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.027527 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025782 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.025257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198604
|
||
|
||
|
||
Printed all double excitations greater than 0.023591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9315 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2619 % / 1.8066 %
|
||
|
||
||T1||/||T2|| : 6.8808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.944204 |
|
||
| 5 3 | 1 1 | 20 | | 0.199666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.050458 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.050022 |
|
||
| 8 4 3 1 | 1 2 1 2 | 31 5 | (-) 2357 | 0.031612 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.035515 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.037518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.197921
|
||
|
||
|
||
Printed all double excitations greater than 0.028764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3462 % / 1.5591 %
|
||
|
||
||T1||/||T2|| : 7.1754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.206280 |
|
||
| 5 3 | 1 1 | 20 | | 0.959607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.035049 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.035983 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.028566 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034317 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.028660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198086
|
||
|
||
|
||
Printed all double excitations greater than 0.027606
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.839133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416916 11.344853
|
||
2 0.791844 21.547159
|
||
3 0.839132 22.833950
|
||
|
||
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 -108.355101309712055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2677 % / 1.1236 %
|
||
|
||
||T1||/||T2|| : 8.4187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.963377 |
|
||
| 7 1 | 2 2 | 10 | | -0.229800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.027801 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.050361 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.027527 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025782 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.025257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198604
|
||
|
||
|
||
Printed all double excitations greater than 0.023591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9315 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2619 % / 1.8066 %
|
||
|
||
||T1||/||T2|| : 6.8807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.944219 |
|
||
| 5 3 | 1 1 | 20 | | 0.199597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.050459 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.050023 |
|
||
| 8 4 3 1 | 1 2 1 2 | 31 5 | (-) 2357 | 0.031612 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.035516 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.037519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.197921
|
||
|
||
|
||
Printed all double excitations greater than 0.028765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3462 % / 1.5590 %
|
||
|
||
||T1||/||T2|| : 7.1755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.206209 |
|
||
| 5 3 | 1 1 | 20 | | 0.959622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.035048 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.035984 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.028566 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034317 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.028660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198086
|
||
|
||
|
||
Printed all double excitations greater than 0.027606
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.791844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416962 11.346106
|
||
2 0.791874 21.547997
|
||
|
||
Converged root to diff. -0.000031 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.402359230861805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2670 % / 1.1203 %
|
||
|
||
||T1||/||T2|| : 8.4313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.963406 |
|
||
| 7 1 | 2 2 | 10 | | -0.229772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.027726 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.050248 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.027473 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025754 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.025192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198608
|
||
|
||
|
||
Printed all double excitations greater than 0.023556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2607 % / 1.7993 %
|
||
|
||
||T1||/||T2|| : 6.8952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.944303 |
|
||
| 5 3 | 1 1 | 20 | | 0.199538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.050318 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.049876 |
|
||
| 8 4 3 1 | 1 2 1 2 | 31 5 | (-) 2357 | 0.031536 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.035425 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.037410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.197929
|
||
|
||
|
||
Printed all double excitations greater than 0.028706
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.416962
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417265 11.354365
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417265 11.354368
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.776968201503720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6387 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2624 % / 1.0989 %
|
||
|
||
||T1||/||T2|| : 8.5123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.963587 |
|
||
| 7 1 | 2 2 | 10 | | -0.229580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.027295 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.049522 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.027129 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025549 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.024828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198634
|
||
|
||
|
||
Printed all double excitations greater than 0.023335
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
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= 1.081081
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5488126079 14.9339507332
|
||
2 0.5588354000 15.2066847784
|
||
3 1.0722418217 29.1771841764
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.645420951533495
|
||
@@ 8 2 -108.635398159487693
|
||
@@ 8 3 -108.121991737742448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3700 %
|
||
|
||
Double Excitation Contribution : 2.6300 %
|
||
|
||
||T1||/||T2|| : 6.0846
|
||
|
||
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 | 15 | | -0.678542 |
|
||
| 7 2 | 1 1 | 7 | | 0.678542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011848 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012217 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.009734 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.012190 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009588 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.006972 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.019673 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009588 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.006972 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013660 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.010974 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007954 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.007296 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010415 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.007296 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010415 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.010974 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007954 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008173 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011848 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012217 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.019673 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009588 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.009734 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.012190 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009588 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013660 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008173 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008635 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006963 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007506 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007046 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006749 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020727 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007902 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007219 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018621 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.007353 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.008281 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020727 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.007902 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007219 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011002 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.011312 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009214 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018621 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.021456 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008070 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012067 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012067 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007845 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.021456 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008070 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007845 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011575 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008635 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006963 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007506 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007046 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006749 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007219 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018621 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018621 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.007353 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.008281 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020727 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.007902 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020727 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007902 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011002 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.011312 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007219 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009214 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012067 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007845 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012067 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.021456 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008070 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.021456 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008070 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007845 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011575 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011848 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.022597 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017356 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009588 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.011474 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.018352 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.014502 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009873 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009588 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.015152 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012217 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.010070 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.012668 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011620 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013660 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014484 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.007923 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006916 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011825 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007978 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006622 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006767 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011848 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.014502 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009873 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009588 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.018352 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012217 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.022597 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017356 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009588 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.012668 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.010070 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011620 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013660 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014484 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.007923 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006916 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011825 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007978 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006767 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.015152 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.011474 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.197352
|
||
|
||
Printed all double excitations greater than 0.006487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9249 %
|
||
|
||
Double Excitation Contribution : 4.0751 %
|
||
|
||
||T1||/||T2|| : 4.8517
|
||
|
||
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 | 15 | | 0.676916 |
|
||
| 7 2 | 1 1 | 7 | | 0.676916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.075439 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.075439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.195882
|
||
|
||
Printed all double excitations greater than 0.040374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2767 %
|
||
|
||
Double Excitation Contribution : 9.7233 %
|
||
|
||
||T1||/||T2|| : 3.0471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.652917 |
|
||
| 7 2 | 2 1 | 8 | | -0.653294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.077802 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.063425 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.077759 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.063390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9345
|
||
|
||
Printed all single excitations greater than 0.190028
|
||
|
||
Printed all double excitations greater than 0.062364
|
||
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= 1.072242
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548834 14.934528
|
||
2 0.558868 15.207560
|
||
3 1.072275 29.178085
|
||
|
||
Converged root to diff. -0.000033 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.121958650061018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3702 %
|
||
|
||
Double Excitation Contribution : 2.6298 %
|
||
|
||
||T1||/||T2|| : 6.0849
|
||
|
||
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 | 15 | | -0.678542 |
|
||
| 7 2 | 1 1 | 7 | | 0.678542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011848 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012217 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.009738 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.012190 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009588 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.006972 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.019673 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009588 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.006972 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013659 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.010975 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007954 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.007297 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010416 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.007297 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010416 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.010975 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007954 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008172 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011848 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012217 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.019673 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009588 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.009738 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.012190 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009588 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013659 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008172 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008635 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006963 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007506 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007046 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006749 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020726 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007902 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007220 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018620 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.007350 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.008277 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020726 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.007902 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007220 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011001 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.011310 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009214 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018620 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.021456 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008071 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012067 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012067 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007845 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.021456 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008071 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007845 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011576 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008635 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006963 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007506 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007046 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006749 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007220 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018620 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018620 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.007350 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.008277 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020726 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.007902 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020726 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007902 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011001 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.011310 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007220 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009214 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012067 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007845 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012067 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.021456 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008071 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.021456 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008071 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007845 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011576 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011848 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.022592 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017356 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009588 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.011470 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.018347 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.014496 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009873 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009588 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.015148 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012217 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.010069 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.012663 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011619 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013659 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014481 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.007920 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006916 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011821 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007977 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006621 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006767 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011848 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.014496 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009873 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009588 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.018347 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012217 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.022592 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017356 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009588 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.012663 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.010069 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011619 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013659 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014481 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.007920 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006916 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011821 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007977 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006767 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.015148 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.011470 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.197353
|
||
|
||
Printed all double excitations greater than 0.006487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9270 %
|
||
|
||
Double Excitation Contribution : 4.0730 %
|
||
|
||
||T1||/||T2|| : 4.8530
|
||
|
||
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 | 15 | | 0.676924 |
|
||
| 7 2 | 1 1 | 7 | | 0.676924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.075400 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.075400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.195885
|
||
|
||
Printed all double excitations greater than 0.040363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2879 %
|
||
|
||
Double Excitation Contribution : 9.7121 %
|
||
|
||
||T1||/||T2|| : 3.0490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.652959 |
|
||
| 7 2 | 2 1 | 8 | | -0.653336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.077715 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.063375 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.077672 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.063340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9345
|
||
|
||
Printed all single excitations greater than 0.190040
|
||
|
||
Printed all double excitations greater than 0.062328
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.558868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549988 14.965935
|
||
2 0.560408 15.249470
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.560408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549985 14.965862
|
||
2 0.560404 15.249372
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.633829447850729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4030 %
|
||
|
||
Double Excitation Contribution : 2.5970 %
|
||
|
||
||T1||/||T2|| : 6.1243
|
||
|
||
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 | 15 | | -0.678627 |
|
||
| 7 2 | 1 1 | 7 | | 0.678627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011788 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012111 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.009724 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.012198 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009584 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.006956 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.019617 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009584 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.006956 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013591 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.010931 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007971 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.007278 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010409 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.007278 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010409 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.010931 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007971 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008162 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011788 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012111 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.019617 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009584 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.009724 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.012198 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009584 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013591 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008162 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008602 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006940 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007501 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007020 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006753 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020623 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007900 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007209 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018471 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.007188 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.008091 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020623 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.007900 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007209 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010879 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.011230 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009160 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018471 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.021350 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008047 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012031 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012031 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007834 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.021350 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008047 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007834 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011534 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008602 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006940 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007501 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007020 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006753 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007209 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018471 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018471 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.007188 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.008091 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020623 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.007900 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020623 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007900 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010879 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.011230 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007209 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009160 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012031 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007834 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012031 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.021350 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008047 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.021350 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008047 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007834 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011534 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011788 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.022053 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017346 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009584 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.011326 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.017845 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.014012 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009928 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009584 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.014979 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012111 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.009997 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.012343 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011529 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013591 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014282 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.007816 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006905 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011684 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007920 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006600 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006759 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011788 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.014012 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009928 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009584 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.017845 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012111 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.022053 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017346 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009584 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.012343 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.009997 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011529 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013591 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014282 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.007816 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006905 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011684 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007920 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006759 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.014979 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.011326 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.197386
|
||
|
||
Printed all double excitations greater than 0.006446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0507 %
|
||
|
||
Double Excitation Contribution : 3.9493 %
|
||
|
||
||T1||/||T2|| : 4.9316
|
||
|
||
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 | 15 | | 0.677334 |
|
||
| 7 2 | 1 1 | 7 | | 0.677334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.072637 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.072637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.196011
|
||
|
||
Printed all double excitations greater than 0.039746
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.549985
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.550003 14.966353
|
||
|
||
Converged root to diff. -0.000018 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.644230180009060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4030 %
|
||
|
||
Double Excitation Contribution : 2.5970 %
|
||
|
||
||T1||/||T2|| : 6.1243
|
||
|
||
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 | 15 | | -0.678627 |
|
||
| 7 2 | 1 1 | 7 | | 0.678627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011788 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012111 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.009724 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.012198 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009584 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.006956 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.019617 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009584 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.006956 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013591 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.010931 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007971 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.007278 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010409 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.007278 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010409 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.010931 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007971 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008162 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011788 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012111 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.019617 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009584 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.009724 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.012198 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009584 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013591 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008162 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008602 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006940 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007501 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007020 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006753 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020623 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007900 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007209 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018471 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.007188 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.008091 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020623 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.007900 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007209 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010879 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.011230 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009160 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018471 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.021350 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008047 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012031 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012031 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007834 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.021350 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008047 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007834 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011534 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008602 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006940 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007501 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007020 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006753 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007209 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018471 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018471 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.007188 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.008091 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020623 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.007900 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020623 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007900 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010879 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.011230 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007209 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009160 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012031 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007834 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012031 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.021350 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008047 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.021350 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008047 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007834 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011534 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011788 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.022053 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017346 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009584 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.011326 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.017845 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.014012 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009928 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009584 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.014979 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012111 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.009997 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.012343 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011529 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013591 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014282 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.007816 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006905 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011684 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007920 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006600 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006759 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011788 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.014012 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009928 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009584 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.017845 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012111 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.022053 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017346 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009584 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.012343 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.009997 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011529 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013591 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014282 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.007816 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006905 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011684 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007920 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006759 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.014979 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.011326 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.197386
|
||
|
||
Printed all double excitations greater than 0.006446
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
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= 1.018921
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5137512619 13.9798829770
|
||
2 0.5424137521 14.7598290099
|
||
3 0.9229702057 25.1152968813
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.680482297509343
|
||
@@ 8 2 -108.651819807321928
|
||
@@ 8 3 -108.271263353760887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3072 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1285 % / 0.5643 %
|
||
|
||
||T1||/||T2|| : 11.9724
|
||
|
||
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 | 15 | | 0.679106 |
|
||
| 7 2 | 1 1 | 7 | | 0.679106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004095 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005772 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003548 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.005372 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007662 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003548 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003876 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005260 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004793 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005260 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003619 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004793 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003876 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004229 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004095 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008052 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.005372 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003867 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007662 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003999 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005772 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004229 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004347 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003413 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003699 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003635 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003391 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010560 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003986 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003954 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005060 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.003550 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003411 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005604 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.003606 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005669 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005549 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004566 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009233 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004460 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009189 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003675 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005455 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004412 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010420 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003962 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006126 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003870 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003960 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005053 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009199 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003983 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003574 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003874 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005396 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004347 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003413 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003699 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003635 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003391 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009233 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.003550 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003411 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005604 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.003606 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010560 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003986 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005669 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005549 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003954 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004566 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005060 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004412 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006126 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003574 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004460 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009189 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005053 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009199 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003983 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003870 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003960 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010420 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003962 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003874 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003675 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005455 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005396 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003469 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004540 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006102 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.003708 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.012398 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006307 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.005341 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.008441 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.006866 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004759 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004904 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007346 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003521 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006087 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.004888 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005641 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005710 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006868 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004427 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007271 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.003608 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.003925 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003425 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005874 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004099 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003358 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003409 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003469 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004540 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006102 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.003708 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008052 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.006866 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003867 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004759 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003999 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004904 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.005341 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.008441 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003521 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006087 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.012398 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006307 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005641 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.004888 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005710 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006868 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004427 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007271 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.003608 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.003925 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003425 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005874 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004099 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003409 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007346 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003619 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.199306
|
||
|
||
|
||
Printed all double excitations greater than 0.003329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1601 % / 1.0580 %
|
||
|
||
||T1||/||T2|| : 9.0052
|
||
|
||
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 | 15 | | 0.682928 |
|
||
| 7 2 | 1 1 | 7 | | -0.682928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038780 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198778
|
||
|
||
|
||
Printed all double excitations greater than 0.022074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8095 % / 95.2226 %
|
||
|
||
||T1||/||T2|| : 0.2033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.155035 |
|
||
| 8 1 | 1 2 | 4 | | -0.119127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.652665 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.652665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9435
|
||
|
||
|
||
Printed all single excitations greater than 0.039839
|
||
|
||
|
||
Printed all double excitations greater than 0.195992
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.922970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513932 13.984796
|
||
2 0.542732 14.768493
|
||
3 0.925356 25.180225
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.925356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513929 13.984714
|
||
2 0.542727 14.768364
|
||
3 0.925302 25.178741
|
||
|
||
Converged root to diff. 0.000055 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.268931807727498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1280 % / 0.5628 %
|
||
|
||
||T1||/||T2|| : 11.9897
|
||
|
||
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 | 15 | | 0.679113 |
|
||
| 7 2 | 1 1 | 7 | | 0.679113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004089 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005772 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003546 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.005365 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007656 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003546 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003877 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005253 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004793 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005253 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003618 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004793 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003877 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004228 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004089 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008013 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.005365 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003860 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007656 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003992 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005772 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004228 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004341 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003409 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003698 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003632 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003391 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010547 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003985 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003952 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005052 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.003541 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003394 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005596 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.003607 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005657 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005542 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004562 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009217 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004436 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009169 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003663 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005449 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004409 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010407 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003958 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006122 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003866 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003955 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005043 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009186 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003978 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003569 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003873 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005392 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004341 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003409 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003698 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003632 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003391 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009217 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.003541 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003394 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005596 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.003607 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010547 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003985 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005657 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005542 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003952 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004562 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005052 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004409 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006122 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003569 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004436 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009169 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005043 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009186 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003978 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003866 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003955 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010407 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003958 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003873 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003663 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005449 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005392 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003458 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004535 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006095 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.003704 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.012354 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006305 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.005310 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.008409 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.006830 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004759 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004903 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007326 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003514 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006078 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.004882 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005622 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005704 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006860 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004414 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007256 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.003596 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.003909 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003423 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005857 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004094 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003356 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003408 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003458 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004535 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006095 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.003704 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008013 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.006830 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003860 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004759 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003992 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004903 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.005310 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.008409 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003514 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006078 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.012354 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006305 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005622 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.004882 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005704 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006860 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004414 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007256 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.003596 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.003909 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003423 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005857 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004094 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003408 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007326 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003618 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.199308
|
||
|
||
|
||
Printed all double excitations greater than 0.003325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1594 % / 1.0505 %
|
||
|
||
||T1||/||T2|| : 9.0360
|
||
|
||
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 | 15 | | 0.682950 |
|
||
| 7 2 | 1 1 | 7 | | -0.682950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038468 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.021999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8060 % / 95.1660 %
|
||
|
||
||T1||/||T2|| : 0.2049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.156571 |
|
||
| 8 1 | 1 2 | 4 | | -0.119589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.652338 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.652339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
|
||
Printed all single excitations greater than 0.040140
|
||
|
||
|
||
Printed all double excitations greater than 0.195931
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.542727
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514567 14.002068
|
||
2 0.543827 14.798296
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.543827
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514565 14.002036
|
||
2 0.543826 14.798250
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.650407874822363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3168 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1263 % / 0.5569 %
|
||
|
||
||T1||/||T2|| : 12.0569
|
||
|
||
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 | 15 | | 0.679091 |
|
||
| 7 2 | 1 1 | 7 | | 0.679091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004073 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005773 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003539 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.005335 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007638 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003539 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003882 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005230 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004788 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005230 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003612 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004788 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003882 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004223 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004073 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007859 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.005335 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003828 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007638 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003974 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005773 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004223 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004333 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003400 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003696 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003624 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003391 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010503 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003984 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003944 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004994 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.003487 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003337 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005573 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.003606 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005613 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005511 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004548 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009155 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004339 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009057 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003626 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005409 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004405 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010360 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003946 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006107 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003859 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003934 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005010 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009135 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003961 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003559 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003868 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005377 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004333 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003400 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003696 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003624 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003391 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009155 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.003487 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003337 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005573 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.003606 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010503 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003984 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005613 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005511 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003944 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004548 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004994 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004405 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006107 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003559 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004339 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009057 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005010 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009135 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003961 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003859 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003934 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010360 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003946 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003868 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003626 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005409 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005377 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003430 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004518 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006070 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.003700 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.012163 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006303 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.005175 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.008249 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.006681 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004764 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004901 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007268 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003495 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006033 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.004859 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005530 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005676 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006831 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004357 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007185 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.003563 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.003877 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003418 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005808 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004077 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003348 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003405 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003430 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004518 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006070 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.003700 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007859 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.006681 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003828 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004764 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003974 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004901 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.005175 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.008249 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003495 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006033 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.012163 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006303 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005530 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.004859 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005676 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006831 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004357 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007185 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.003563 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.003877 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003418 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005808 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004077 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003405 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007268 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003612 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.199316
|
||
|
||
|
||
Printed all double excitations greater than 0.003306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8177 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1572 % / 1.0251 %
|
||
|
||
||T1||/||T2|| : 9.1422
|
||
|
||
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 | 15 | | 0.683022 |
|
||
| 7 2 | 1 1 | 7 | | -0.683022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037421 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198814
|
||
|
||
|
||
Printed all double excitations greater than 0.021747
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.514565
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514596 14.002863
|
||
|
||
Converged root to diff. -0.000030 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.679637801763093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3168 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1263 % / 0.5569 %
|
||
|
||
||T1||/||T2|| : 12.0569
|
||
|
||
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 | 15 | | 0.679091 |
|
||
| 7 2 | 1 1 | 7 | | 0.679091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004073 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005773 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003539 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.005335 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007638 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003539 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003882 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005230 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004788 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005230 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003612 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004788 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003882 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004223 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004073 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007859 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.005335 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003828 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007638 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003974 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005773 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004223 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004333 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003400 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003696 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003624 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003391 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010503 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003984 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003944 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004994 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.003487 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003337 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005573 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.003606 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005613 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005511 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004548 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009155 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004339 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009057 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003626 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005409 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004405 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010360 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003946 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006107 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003859 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003934 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005010 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009135 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003961 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003559 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003868 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005377 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004333 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003400 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003696 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003624 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003391 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009155 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.003487 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003337 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005573 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.003606 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010503 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003984 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005613 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005511 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003944 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004548 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004994 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004405 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006107 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003559 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004339 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009057 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005010 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009135 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003961 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003859 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003934 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010360 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003946 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003868 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003626 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005409 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005377 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003430 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004518 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006070 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.003700 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.012163 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006303 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.005175 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.008249 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.006681 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004764 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004901 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007268 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003495 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006033 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.004859 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005530 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005676 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006831 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004357 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007185 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.003563 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.003877 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003418 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005808 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004077 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003348 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003405 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003430 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004518 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006070 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.003700 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007859 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.006681 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003828 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004764 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003974 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004901 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.005175 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.008249 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003495 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006033 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.012163 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006303 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005530 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.004859 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005676 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006831 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004357 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007185 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.003563 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.003877 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003418 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005808 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004077 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003405 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007268 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003612 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.199316
|
||
|
||
|
||
Printed all double excitations greater than 0.003306
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.8404704454
|
||
Total MP2 energy: -109.1723957912
|
||
Total CC2 energy: -109.1750509048
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7085520 | 19.28068 | 155509.186 | 95.53 |
|
||
| ^1Ag | 2 | 0.7839967 | 21.33363 | 172067.378 | 96.96 |
|
||
| ^1Ag | 3 | 0.8164175 | 22.21585 | 179182.934 | 93.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6494253 | 17.67176 | 142532.381 | 98.94 |
|
||
| ^3Ag | 2 | 0.7316513 | 19.90924 | 160578.897 | 99.01 |
|
||
| ^3Ag | 3 | 0.8112626 | 22.07558 | 178051.561 | 97.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5796287 | 15.77250 | 127213.793 | 95.34 |
|
||
| ^1B3u | 2 | 0.7490444 | 20.38253 | 164396.233 | 95.92 |
|
||
| ^1B3u | 3 | 0.8033697 | 21.86080 | 176319.270 | 97.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4800257 | 13.06216 | 105353.453 | 98.98 |
|
||
| ^3B3u | 2 | 0.7286357 | 19.82718 | 159917.040 | 98.81 |
|
||
| ^3B3u | 3 | 0.7906641 | 21.51506 | 173530.704 | 99.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5796287 | 15.77250 | 127213.793 | 95.34 |
|
||
| ^1B2u | 2 | 0.7490444 | 20.38253 | 164396.233 | 95.92 |
|
||
| ^1B2u | 3 | 0.8033697 | 21.86080 | 176319.270 | 97.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4800257 | 13.06216 | 105353.453 | 98.98 |
|
||
| ^3B2u | 2 | 0.7286357 | 19.82718 | 159917.040 | 98.81 |
|
||
| ^3B2u | 3 | 0.7906641 | 21.51506 | 173530.704 | 99.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8609209 | 23.42685 | 188950.291 | 97.32 |
|
||
| ^1B1g | 2 | 0.8649396 | 23.53620 | 189832.298 | 97.46 |
|
||
| ^1B1g | 3 | 1.2179588 | 33.14234 | 267311.048 | 95.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8467577 | 23.04145 | 185841.837 | 99.26 |
|
||
| ^3B1g | 2 | 0.8660712 | 23.56700 | 190080.653 | 99.17 |
|
||
| ^3B1g | 3 | 1.2045611 | 32.77778 | 264370.605 | 98.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5733260 | 15.60100 | 125830.521 | 97.89 |
|
||
| ^1B1u | 2 | 0.6916266 | 18.82012 | 151794.489 | 96.88 |
|
||
| ^1B1u | 3 | 0.7290121 | 19.83743 | 159999.653 | 95.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4824182 | 13.12727 | 105878.546 | 99.53 |
|
||
| ^3B1u | 2 | 0.5225829 | 14.22020 | 114693.691 | 99.51 |
|
||
| ^3B1u | 3 | 0.6772154 | 18.42797 | 148631.606 | 99.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4751069 | 12.92832 | 104273.900 | 96.10 |
|
||
| ^1B2g | 2 | 0.8083202 | 21.99551 | 177405.770 | 95.65 |
|
||
| ^1B2g | 3 | 0.8601390 | 23.40557 | 188778.683 | 96.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4205160 | 11.44282 | 92292.592 | 99.05 |
|
||
| ^3B2g | 2 | 0.7965601 | 21.67550 | 174824.726 | 98.77 |
|
||
| ^3B2g | 3 | 0.8517914 | 23.17842 | 186946.593 | 98.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4751069 | 12.92832 | 104273.900 | 96.10 |
|
||
| ^1B3g | 2 | 0.8083202 | 21.99551 | 177405.770 | 95.65 |
|
||
| ^1B3g | 3 | 0.8601390 | 23.40557 | 188778.683 | 96.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4205160 | 11.44282 | 92292.592 | 99.05 |
|
||
| ^3B3g | 2 | 0.7965601 | 21.67550 | 174824.726 | 98.77 |
|
||
| ^3B3g | 3 | 0.8517914 | 23.17842 | 186946.593 | 98.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5585488 | 15.19889 | 122587.297 | 98.21 |
|
||
| ^1Au | 2 | 0.5733260 | 15.60099 | 125830.513 | 97.89 |
|
||
| ^1Au | 3 | 1.0938862 | 29.76616 | 240080.268 | 96.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5225835 | 14.22022 | 114693.824 | 99.51 |
|
||
| ^3Au | 2 | 0.5580866 | 15.18631 | 122485.856 | 99.34 |
|
||
| ^3Au | 3 | 1.0771557 | 29.31090 | 236408.353 | 98.88 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.4664989125
|
||
2 ^1Ag -108.3910542371
|
||
3 ^1Ag -108.3586333767
|
||
1 ^3Ag -108.5256255857
|
||
2 ^3Ag -108.4433996108
|
||
3 ^3Ag -108.3637882918
|
||
1 ^1B3u -108.5954222097
|
||
2 ^1B3u -108.4260065444
|
||
3 ^1B3u -108.3716811906
|
||
1 ^3B3u -108.6950252495
|
||
2 ^3B3u -108.4464152494
|
||
3 ^3B3u -108.3843868346
|
||
1 ^1B2u -108.5954222097
|
||
2 ^1B2u -108.4260065444
|
||
3 ^1B2u -108.3716811906
|
||
1 ^3B2u -108.6950252495
|
||
2 ^3B2u -108.4464152494
|
||
3 ^3B2u -108.3843868346
|
||
1 ^1B1g -108.3141300270
|
||
2 ^1B1g -108.3101113060
|
||
3 ^1B1g -107.9570921440
|
||
1 ^3B1g -108.3282931853
|
||
2 ^3B1g -108.3089797173
|
||
3 ^3B1g -107.9704897882
|
||
1 ^1B1u -108.6017248627
|
||
2 ^1B1u -108.4834243187
|
||
3 ^1B1u -108.4460388379
|
||
1 ^3B1u -108.6926327489
|
||
2 ^3B1u -108.6524679910
|
||
3 ^3B1u -108.4978354730
|
||
1 ^1B2g -108.6999440545
|
||
2 ^1B2g -108.3667307347
|
||
3 ^1B2g -108.3149119277
|
||
1 ^3B2g -108.7545349100
|
||
2 ^3B2g -108.3784908369
|
||
3 ^3B2g -108.3232595467
|
||
1 ^1B3g -108.6999440545
|
||
2 ^1B3g -108.3667307347
|
||
3 ^1B3g -108.3149119277
|
||
1 ^3B3g -108.7545349100
|
||
2 ^3B3g -108.3784908369
|
||
3 ^3B3g -108.3232595467
|
||
1 ^1Au -108.6165020757
|
||
2 ^1Au -108.6017248950
|
||
3 ^1Au -108.0811647040
|
||
1 ^3Au -108.6524673872
|
||
2 ^3Au -108.6169642780
|
||
3 ^3Au -108.0978951840
|
||
|
||
|
||
Total SCF energy: -108.8404704454
|
||
Total RSTAR energy: -109.1750509048
|
||
Total CCSD energy: -109.1812277129
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7093391 | 19.30210 | 155681.936 | 94.51 |
|
||
| ^1Ag | 2 | 0.7772745 | 21.15072 | 170592.038 | 95.16 |
|
||
| ^1Ag | 3 | 0.8259910 | 22.47636 | 181284.073 | 93.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6484474 | 17.64515 | 142317.758 | 98.79 |
|
||
| ^3Ag | 2 | 0.7294814 | 19.85020 | 160102.664 | 98.74 |
|
||
| ^3Ag | 3 | 0.8177769 | 22.25284 | 179481.272 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5717941 | 15.55931 | 125494.305 | 92.38 |
|
||
| ^1B3u | 2 | 0.7474931 | 20.34032 | 164055.774 | 94.70 |
|
||
| ^1B3u | 3 | 0.7962828 | 21.66796 | 174763.871 | 96.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4765209 | 12.96679 | 104584.250 | 98.66 |
|
||
| ^3B3u | 2 | 0.7267874 | 19.77689 | 159511.399 | 98.60 |
|
||
| ^3B3u | 3 | 0.7821904 | 21.28448 | 171670.948 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5717941 | 15.55931 | 125494.305 | 92.38 |
|
||
| ^1B2u | 2 | 0.7474931 | 20.34032 | 164055.774 | 94.70 |
|
||
| ^1B2u | 3 | 0.7962828 | 21.66796 | 174763.871 | 96.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4765209 | 12.96679 | 104584.250 | 98.66 |
|
||
| ^3B2u | 2 | 0.7267874 | 19.77689 | 159511.399 | 98.60 |
|
||
| ^3B2u | 3 | 0.7821904 | 21.28448 | 171670.948 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8504995 | 23.14327 | 186663.058 | 95.88 |
|
||
| ^1B1g | 2 | 0.8542707 | 23.24589 | 187490.738 | 96.04 |
|
||
| ^1B1g | 3 | 1.0072066 | 27.40749 | 221056.304 | 3.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8371910 | 22.78113 | 183742.180 | 98.92 |
|
||
| ^3B1g | 2 | 0.8552521 | 23.27259 | 187706.127 | 98.78 |
|
||
| ^3B1g | 3 | 0.9855463 | 26.81808 | 216302.404 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5643494 | 15.35673 | 123860.374 | 96.62 |
|
||
| ^1B1u | 2 | 0.6870232 | 18.69485 | 150784.152 | 95.51 |
|
||
| ^1B1u | 3 | 0.7327833 | 19.94005 | 160827.336 | 94.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4733575 | 12.88071 | 103889.953 | 99.42 |
|
||
| ^3B1u | 2 | 0.5158706 | 14.03755 | 113220.504 | 99.39 |
|
||
| ^3B1u | 3 | 0.6748896 | 18.36468 | 148121.154 | 98.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4725811 | 12.85959 | 103719.572 | 94.68 |
|
||
| ^1B2g | 2 | 0.8060276 | 21.93313 | 176902.603 | 93.93 |
|
||
| ^1B2g | 3 | 0.8536438 | 23.22883 | 187353.163 | 95.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4184459 | 11.38649 | 91838.257 | 98.86 |
|
||
| ^3B2g | 2 | 0.7926894 | 21.57017 | 173975.205 | 98.39 |
|
||
| ^3B2g | 3 | 0.8450526 | 22.99505 | 185467.617 | 98.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4725811 | 12.85959 | 103719.572 | 94.68 |
|
||
| ^1B3g | 2 | 0.8060276 | 21.93313 | 176902.603 | 93.93 |
|
||
| ^1B3g | 3 | 0.8536438 | 23.22883 | 187353.163 | 95.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4184459 | 11.38649 | 91838.257 | 98.86 |
|
||
| ^3B3g | 2 | 0.7926894 | 21.57017 | 173975.205 | 98.39 |
|
||
| ^3B3g | 3 | 0.8450526 | 22.99505 | 185467.617 | 98.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5527629 | 15.04144 | 121317.433 | 97.62 |
|
||
| ^1Au | 2 | 0.5643494 | 15.35673 | 123860.374 | 96.62 |
|
||
| ^1Au | 3 | 1.0810809 | 29.41771 | 237269.836 | 93.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5158717 | 14.03758 | 113220.744 | 99.39 |
|
||
| ^3Au | 2 | 0.5479185 | 14.90962 | 120254.201 | 99.01 |
|
||
| ^3Au | 3 | 1.0189212 | 27.72626 | 223627.352 | 8.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.4718886110
|
||
2 ^1Ag -108.4039531902
|
||
3 ^1Ag -108.3552366926
|
||
1 ^3Ag -108.5327802896
|
||
2 ^3Ag -108.4517462932
|
||
3 ^3Ag -108.3634508598
|
||
1 ^1B3u -108.6094335800
|
||
2 ^1B3u -108.4337345975
|
||
3 ^1B3u -108.3849449178
|
||
1 ^3B3u -108.7047068030
|
||
2 ^3B3u -108.4544402955
|
||
3 ^3B3u -108.3990373129
|
||
1 ^1B2u -108.6094335800
|
||
2 ^1B2u -108.4337345975
|
||
3 ^1B2u -108.3849449178
|
||
1 ^3B2u -108.7047068030
|
||
2 ^3B2u -108.4544402955
|
||
3 ^3B2u -108.3990373129
|
||
1 ^1B1g -108.3307282343
|
||
2 ^1B1g -108.3269570454
|
||
3 ^1B1g -108.1740210734
|
||
1 ^3B1g -108.3440367317
|
||
2 ^3B1g -108.3259756612
|
||
3 ^3B1g -108.1956814368
|
||
1 ^1B1u -108.6168783170
|
||
2 ^1B1u -108.4942045590
|
||
3 ^1B1u -108.4484444447
|
||
1 ^3B1u -108.7078702514
|
||
2 ^3B1u -108.6653571324
|
||
3 ^3B1u -108.5063380697
|
||
1 ^1B2g -108.7086465685
|
||
2 ^1B2g -108.3752001389
|
||
3 ^1B2g -108.3275838848
|
||
1 ^3B2g -108.7627818211
|
||
2 ^3B2g -108.3885383443
|
||
3 ^3B2g -108.3361750652
|
||
1 ^1B3g -108.7086465685
|
||
2 ^1B3g -108.3752001389
|
||
3 ^1B3g -108.3275838848
|
||
1 ^3B3g -108.7627818211
|
||
2 ^3B3g -108.3885383443
|
||
3 ^3B3g -108.3361750652
|
||
1 ^1Au -108.6284648115
|
||
2 ^1Au -108.6168783171
|
||
3 ^1Au -108.1001467853
|
||
1 ^3Au -108.6653560389
|
||
2 ^3Au -108.6333092514
|
||
3 ^3Au -108.1623065177
|
||
|
||
|
||
Total SCF energy: -108.8404704454
|
||
Total RSTAR energy: -109.1812277129
|
||
Total CC3 energy: -109.1942335594
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7064437 | 19.22331 | 155046.480 | 92.97 |
|
||
| ^1Ag | 2 | 0.7746572 | 21.07949 | 170017.599 | 94.17 |
|
||
| ^1Ag | 3 | 0.8227863 | 22.38916 | 180580.725 | 90.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6461084 | 17.58150 | 141804.405 | 98.50 |
|
||
| ^3Ag | 2 | 0.7280552 | 19.81139 | 159789.637 | 98.44 |
|
||
| ^3Ag | 3 | 0.8138958 | 22.14723 | 178629.473 | 98.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5693500 | 15.49280 | 124957.889 | 90.04 |
|
||
| ^1B3u | 2 | 0.7452996 | 20.28063 | 163574.355 | 93.24 |
|
||
| ^1B3u | 3 | 0.7901330 | 21.50061 | 173414.153 | 95.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4762988 | 12.96075 | 104535.505 | 98.34 |
|
||
| ^3B3u | 2 | 0.7252423 | 19.73485 | 159172.287 | 98.24 |
|
||
| ^3B3u | 3 | 0.7771200 | 21.14651 | 170558.124 | 98.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5693500 | 15.49280 | 124957.889 | 90.04 |
|
||
| ^1B2u | 2 | 0.7452996 | 20.28063 | 163574.355 | 93.24 |
|
||
| ^1B2u | 3 | 0.7901330 | 21.50061 | 173414.153 | 95.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4762988 | 12.96075 | 104535.505 | 98.34 |
|
||
| ^3B2u | 2 | 0.7252423 | 19.73485 | 159172.287 | 98.24 |
|
||
| ^3B2u | 3 | 0.7771200 | 21.14651 | 170558.124 | 98.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8451116 | 22.99666 | 185480.552 | 94.97 |
|
||
| ^1B1g | 2 | 0.8488106 | 23.09731 | 186292.395 | 95.08 |
|
||
| ^1B1g | 3 | 0.9084240 | 24.71948 | 199376.026 | 1.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8322834 | 22.64758 | 182665.086 | 98.65 |
|
||
| ^3B1g | 2 | 0.8499344 | 23.12789 | 186539.036 | 98.46 |
|
||
| ^3B1g | 3 | 0.8840910 | 24.05734 | 194035.541 | 0.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5604035 | 15.24936 | 122994.356 | 96.05 |
|
||
| ^1B1u | 2 | 0.6814001 | 18.54184 | 149550.032 | 94.70 |
|
||
| ^1B1u | 3 | 0.7288973 | 19.83431 | 159974.469 | 92.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4730888 | 12.87340 | 103830.996 | 99.35 |
|
||
| ^3B1u | 2 | 0.5146082 | 14.00320 | 112943.455 | 99.32 |
|
||
| ^3B1u | 3 | 0.6724218 | 18.29753 | 147579.534 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4712680 | 12.82385 | 103431.359 | 93.50 |
|
||
| ^1B2g | 2 | 0.8049246 | 21.90311 | 176660.520 | 92.09 |
|
||
| ^1B2g | 3 | 0.8469536 | 23.04678 | 185884.829 | 94.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4172654 | 11.35437 | 91579.160 | 98.64 |
|
||
| ^3B2g | 2 | 0.7918743 | 21.54800 | 173796.325 | 97.94 |
|
||
| ^3B2g | 3 | 0.8391322 | 22.83395 | 184168.239 | 98.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4712680 | 12.82385 | 103431.359 | 93.50 |
|
||
| ^1B3g | 2 | 0.8049246 | 21.90311 | 176660.520 | 92.09 |
|
||
| ^1B3g | 3 | 0.8469536 | 23.04678 | 185884.829 | 94.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4172654 | 11.35437 | 91579.160 | 98.64 |
|
||
| ^3B3g | 2 | 0.7918743 | 21.54800 | 173796.325 | 97.94 |
|
||
| ^3B3g | 3 | 0.8391322 | 22.83395 | 184168.239 | 98.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5500034 | 14.96635 | 120711.788 | 97.40 |
|
||
| ^1Au | 2 | 0.5604041 | 15.24937 | 122994.485 | 96.05 |
|
||
| ^1Au | 3 | 1.0722749 | 29.17808 | 235337.138 | 90.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5145958 | 14.00286 | 112940.713 | 99.32 |
|
||
| ^3Au | 2 | 0.5438257 | 14.79825 | 119355.941 | 98.82 |
|
||
| ^3Au | 3 | 0.9253018 | 25.17874 | 203080.259 | 4.03 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.4877898105
|
||
2 ^1Ag -108.4195763738
|
||
3 ^1Ag -108.3714472275
|
||
1 ^3Ag -108.5481251440
|
||
2 ^3Ag -108.4661783945
|
||
3 ^3Ag -108.3803377890
|
||
1 ^1B3u -108.6248835216
|
||
2 ^1B3u -108.4489339546
|
||
3 ^1B3u -108.4041005358
|
||
1 ^3B3u -108.7179347466
|
||
2 ^3B3u -108.4689912519
|
||
3 ^3B3u -108.4171135610
|
||
1 ^1B2u -108.6248835216
|
||
2 ^1B2u -108.4489339546
|
||
3 ^1B2u -108.4041005358
|
||
1 ^3B2u -108.7179347466
|
||
2 ^3B2u -108.4689912519
|
||
3 ^3B2u -108.4171135610
|
||
1 ^1B1g -108.3491219752
|
||
2 ^1B1g -108.3454229441
|
||
3 ^1B1g -108.2858095338
|
||
1 ^3B1g -108.3619501828
|
||
2 ^3B1g -108.3442991658
|
||
3 ^3B1g -108.3101425755
|
||
1 ^1B1u -108.6338300340
|
||
2 ^1B1u -108.5128334700
|
||
3 ^1B1u -108.4653362403
|
||
1 ^3B1u -108.7211447263
|
||
2 ^3B1u -108.6796253103
|
||
3 ^3B1u -108.5218117212
|
||
1 ^1B2g -108.7229656079
|
||
2 ^1B2g -108.3893089962
|
||
3 ^1B2g -108.3472799510
|
||
1 ^3B2g -108.7769682015
|
||
2 ^3B2g -108.4023592309
|
||
3 ^3B2g -108.3551013097
|
||
1 ^1B3g -108.7229656079
|
||
2 ^1B3g -108.3893089962
|
||
3 ^1B3g -108.3472799510
|
||
1 ^3B3g -108.7769682015
|
||
2 ^3B3g -108.4023592309
|
||
3 ^3B3g -108.3551013097
|
||
1 ^1Au -108.6442301800
|
||
2 ^1Au -108.6338294479
|
||
3 ^1Au -108.1219586501
|
||
1 ^3Au -108.6796378018
|
||
2 ^3Au -108.6504078748
|
||
3 ^3Au -108.2689318077
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 5122.177 1107.604
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:39:42 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 hour 25 minutes 23 seconds
|
||
Total wall time used in DALTON: 18 minutes 28 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:39:42 2019
|
||
Host name : nazare014.cluster
|