20048 lines
994 KiB
Plaintext
20048 lines
994 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 09:22:23 2019
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Host name : nazare089.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 1.800
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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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 0.90000000 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
|
||
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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||
|
||
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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||
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
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
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||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 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: 0.952519 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.952519
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 6.352441 0.000000 1.000000 0.000000
|
||
IC 6.352441 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 79556.66 MHz ( 2.653724 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 27.222222222222 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 0.39 seconds
|
||
Total CPU time used in HERMIT: 0.41 seconds
|
||
Total wall time used in HERMIT: 0.10 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.739570 -1.408941 -0.438186
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.678470
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.678470
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.712937 -0.799365 -0.178601
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.338930
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.338930
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:22:23 2019
|
||
Host name : nazare089.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 -108.436312215 3.64D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.000365
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.902772618 8.07D-01 -4.66D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.980737
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.925536188 1.40D-01 -2.28D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.990228
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.926995761 3.00D-02 -1.46D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.989633
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.927077821 3.66D-03 -8.21D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.989843
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.927079197 3.29D-04 -1.38D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.989833
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.927079205 4.57D-05 -8.48D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.989837
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.927079205 6.48D-06 -2.61D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.989837
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.927079205 5.16D-07 -4.43D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.927079205452 5.16D-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 -15.62928065 -1.57662675 -0.64528917 0.41517525 0.52247787
|
||
1.04421376 1.55334700 2.01700534 3.14281390 3.89601496
|
||
4.47114744 4.81382712 5.78382935 7.98723836 9.26882046
|
||
11.77500984
|
||
|
||
2 B3u -0.68433520 0.50225561 1.43871542 2.54055091 3.88931824
|
||
4.17043081 5.40744915 5.68969708
|
||
|
||
3 B2u -0.68433520 0.50225561 1.43871542 2.54055091 3.88931824
|
||
4.17043081 5.40744915 5.68969708
|
||
|
||
4 B1g 1.04421376 3.89601496 4.81382712
|
||
|
||
5 B1u -15.61959342 -0.72825195 0.42849253 0.76210076 1.33354696
|
||
1.56932547 1.94756331 2.66808126 4.63320264 4.90676743
|
||
5.38076348 5.69074262 6.38158277 11.76769183 12.07251276
|
||
34.37479219
|
||
|
||
6 B2g 0.23580538 0.74535364 1.94608825 3.39571281 4.57970081
|
||
4.65305313 6.48341556 7.57928310
|
||
|
||
7 B3g 0.23580538 0.74535364 1.94608825 3.39571281 4.57970081
|
||
4.65305313 6.48341556 7.57928310
|
||
|
||
8 Au 1.56932547 4.90676743 5.69074262
|
||
|
||
E(LUMO) : 0.23580538 au (symmetry 6)
|
||
- E(HOMO) : -0.64528917 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.88109455 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.165 0.033
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.927079205452
|
||
@ Nuclear repulsion: 27.222222222222
|
||
@ Electronic energy: -136.149301427674
|
||
|
||
@ Final gradient norm: 0.000000515601
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:22:23 2019
|
||
Host name : nazare089.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 0.7033 -0.0398 0.0160 0.0450 -0.0543 -0.0000 -0.1856
|
||
2 N :s -0.0084 0.6034 0.2623 -0.1332 -0.1779 -0.0000 -1.1006
|
||
3 N :s 0.0052 -0.0097 -0.0170 -0.5461 -0.1045 -0.0000 0.8841
|
||
4 N :s -0.0001 -0.1455 0.2112 2.1192 -0.0716 0.0000 -1.2952
|
||
5 N :pz -0.0064 -0.4481 0.7335 -0.1467 0.1370 0.0000 0.2911
|
||
6 N :pz 0.0037 0.1238 -0.1004 -0.1126 0.7139 -0.0000 -0.8760
|
||
7 N :pz 0.0024 0.1324 -0.1081 -0.1407 -1.5442 -0.0000 1.0443
|
||
8 N :dxx 0.0004 -0.0053 0.0041 -0.0588 0.0064 -0.0020 0.1037
|
||
9 N :dyy 0.0004 -0.0053 0.0041 -0.0588 0.0064 0.0020 0.1037
|
||
10 N :dzz 0.0011 0.0158 -0.0137 -0.0684 -0.0332 -0.0000 0.1084
|
||
11 N :dxx 0.0015 -0.0094 -0.0036 -0.4034 -0.0702 0.2926 0.8235
|
||
12 N :dyy 0.0015 -0.0094 -0.0036 -0.4034 -0.0702 -0.2926 0.8235
|
||
13 N :dzz 0.0011 0.0001 -0.0116 -0.4556 0.0679 0.0000 0.0551
|
||
14 N :fxxz -0.0000 -0.0022 0.0006 0.0033 -0.0452 -0.0009 0.0284
|
||
15 N :fyyz -0.0000 -0.0022 0.0006 0.0033 -0.0452 0.0009 0.0284
|
||
16 N :fzzz -0.0000 -0.0060 0.0035 0.0089 -0.0691 0.0000 0.0895
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.5437 -0.2627 -0.0000 0.3383 0.0000 -0.7629
|
||
2 N :s 2.4741 -1.1133 -0.0000 1.2148 0.0000 -2.3676
|
||
3 N :s -0.2989 -0.2672 0.0000 -0.9971 0.0000 1.2051
|
||
4 N :s 0.1126 0.8674 0.0000 0.1216 -0.0000 0.0840
|
||
5 N :pz 1.1168 2.0048 0.0000 0.1721 -0.0000 -0.2668
|
||
6 N :pz -1.8922 -3.6424 -0.0000 1.2467 0.0000 4.2990
|
||
7 N :pz 0.4715 -0.6625 0.0000 -0.7981 0.0000 -0.2550
|
||
8 N :dxx -0.0661 -0.0020 -0.1397 0.0834 0.3853 0.1017
|
||
9 N :dyy -0.0661 -0.0020 0.1397 0.0834 -0.3853 0.1017
|
||
10 N :dzz -0.0470 -0.0357 0.0000 -0.5255 0.0000 0.3288
|
||
11 N :dxx -0.2854 -0.2573 0.1181 -0.4633 -0.1503 0.4580
|
||
12 N :dyy -0.2854 -0.2573 -0.1181 -0.4633 0.1503 0.4580
|
||
13 N :dzz -0.9747 0.5463 0.0000 0.3012 0.0000 0.0824
|
||
14 N :fxxz 0.1105 0.1575 0.2716 -0.1263 0.1352 -0.6315
|
||
15 N :fyyz 0.1105 0.1575 -0.2716 -0.1263 -0.1352 -0.6315
|
||
16 N :fzzz 0.1869 0.3578 0.0000 -0.3235 -0.0000 -0.6534
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6597 -0.0663 -0.0249 -2.9501 0.0000 -0.8126 -0.4603
|
||
2 N :px -0.0331 -0.9848 0.6664 4.6044 -0.0000 0.7628 4.1547
|
||
3 N :px -0.0721 0.8010 -0.1705 0.3831 -0.0000 0.2211 -0.3099
|
||
4 N :dxz -0.0264 0.0227 -0.0026 0.0455 0.0000 -0.6312 -0.2696
|
||
5 N :dxz -0.0368 0.0405 0.7106 0.0018 -0.0000 0.3992 0.1661
|
||
6 N :fxxx -0.0005 0.0718 -0.0314 -0.3249 -0.1334 -0.0537 -0.6023
|
||
7 N :fxyy -0.0005 0.0718 -0.0314 -0.3249 0.4003 -0.0537 -0.6023
|
||
8 N :fxzz 0.0066 0.0693 -0.0314 -0.3884 -0.0000 0.1151 -0.6930
|
||
|
||
Orbital 8
|
||
1 N :px 1.0915
|
||
2 N :px -2.2022
|
||
3 N :px -0.2039
|
||
4 N :dxz -0.4920
|
||
5 N :dxz 0.4006
|
||
6 N :fxxx 0.3997
|
||
7 N :fxyy 0.3997
|
||
8 N :fxzz -0.2164
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6597 -0.0663 -0.0249 -2.9501 0.0000 -0.8126 -0.4603
|
||
2 N :py -0.0331 -0.9848 0.6664 4.6044 -0.0000 0.7628 4.1547
|
||
3 N :py -0.0721 0.8010 -0.1705 0.3831 -0.0000 0.2211 -0.3099
|
||
4 N :dyz -0.0264 0.0227 -0.0026 0.0455 0.0000 -0.6312 -0.2696
|
||
5 N :dyz -0.0368 0.0405 0.7106 0.0018 -0.0000 0.3992 0.1661
|
||
6 N :fxxy -0.0005 0.0718 -0.0314 -0.3249 0.4003 -0.0537 -0.6023
|
||
7 N :fyyy -0.0005 0.0718 -0.0314 -0.3249 -0.1334 -0.0537 -0.6023
|
||
8 N :fyzz 0.0066 0.0693 -0.0314 -0.3884 -0.0000 0.1151 -0.6930
|
||
|
||
Orbital 8
|
||
1 N :py 1.0915
|
||
2 N :py -2.2022
|
||
3 N :py -0.2039
|
||
4 N :dyz -0.4920
|
||
5 N :dyz 0.4006
|
||
6 N :fxxy 0.3997
|
||
7 N :fyyy 0.3997
|
||
8 N :fyzz -0.2164
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0041 -0.2793 0.7706
|
||
2 N :dxy 0.5852 0.2362 -0.3006
|
||
3 N :fxyz -0.0018 0.5431 0.2704
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7053 0.0002 -0.0388 -0.0515 0.0664 0.0000 -0.1592
|
||
2 N :s -0.0056 0.6120 -0.4134 -0.0503 -0.2118 0.0000 -1.0601
|
||
3 N :s 0.0045 0.0023 -0.1509 0.8889 -0.0562 -0.0000 1.7098
|
||
4 N :s -0.0037 0.0359 -7.4316 -20.6689 9.7842 0.0000 -10.7133
|
||
5 N :pz -0.0054 0.3595 -0.0443 0.1700 0.4309 0.0000 -0.7399
|
||
6 N :pz 0.0027 -0.0206 0.0652 1.1348 -0.3733 -0.0000 -0.1410
|
||
7 N :pz 0.0023 -0.0174 3.7999 6.3873 -3.7685 -0.0000 2.6924
|
||
8 N :dxx 0.0003 0.0021 -0.0225 0.0928 -0.0202 0.0124 0.1887
|
||
9 N :dyy 0.0003 0.0021 -0.0225 0.0928 -0.0202 -0.0124 0.1887
|
||
10 N :dzz 0.0014 -0.0014 -0.0063 0.0523 0.0318 0.0000 0.1424
|
||
11 N :dxx 0.0014 0.0062 -0.0361 0.8355 -0.3512 -0.4999 1.3813
|
||
12 N :dyy 0.0014 0.0062 -0.0361 0.8355 -0.3512 0.4999 1.3813
|
||
13 N :dzz 0.0019 -0.0018 -0.2351 0.4487 0.4470 -0.0000 1.4321
|
||
14 N :fxxz 0.0000 0.0012 0.0166 -0.0363 -0.0149 0.0135 -0.0385
|
||
15 N :fyyz 0.0000 0.0012 0.0166 -0.0363 -0.0149 -0.0135 -0.0385
|
||
16 N :fzzz -0.0004 0.0013 0.0228 0.0020 -0.0425 0.0000 -0.0276
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.3354 -0.1901 -0.0000 -0.0598 -0.0000
|
||
2 N :s 1.8506 -0.2280 -0.0000 -0.2402 -0.0000
|
||
3 N :s -0.1591 2.6153 0.0000 0.4446 -0.0000
|
||
4 N :s 8.5452 -2.0878 -0.0000 2.7220 -0.0000
|
||
5 N :pz -1.6594 1.1926 0.0000 -0.9912 -0.0000
|
||
6 N :pz 0.5004 -3.5040 0.0000 -0.1391 0.0000
|
||
7 N :pz -2.5595 -0.5462 0.0000 -0.5254 0.0000
|
||
8 N :dxx 0.0161 0.3233 -0.3759 0.1112 -0.2063
|
||
9 N :dyy 0.0161 0.3233 0.3759 0.1112 0.2063
|
||
10 N :dzz -0.1298 0.3462 -0.0000 0.0274 -0.0000
|
||
11 N :dxx -0.6720 0.8356 0.3527 -0.2347 -0.1311
|
||
12 N :dyy -0.6720 0.8356 -0.3527 -0.2347 0.1311
|
||
13 N :dzz 0.2606 1.8297 0.0000 0.2195 -0.0000
|
||
14 N :fxxz -0.1204 -0.0550 -0.2152 0.4375 0.5102
|
||
15 N :fyyz -0.1204 -0.0550 0.2152 0.4375 -0.5102
|
||
16 N :fzzz -0.0612 -0.2209 0.0000 -0.1639 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6196 -0.3818 0.6881 -3.3648 -0.0000 -0.2642 -2.6421
|
||
2 N :px -0.1264 -0.7377 0.8081 5.9701 0.0000 1.0107 9.5490
|
||
3 N :px 0.7801 1.9171 1.0955 0.6557 0.0000 0.9380 0.2530
|
||
4 N :dxz 0.0147 -0.0080 -0.0182 -0.0139 -0.0000 0.2583 0.0296
|
||
5 N :dxz -0.0374 -0.3852 -2.1604 -1.1525 0.0000 -1.8592 -1.6491
|
||
6 N :fxxx 0.0125 0.0503 0.0120 -0.2903 -0.1585 0.0317 -0.9869
|
||
7 N :fxyy 0.0125 0.0503 0.0120 -0.2903 0.4754 0.0317 -0.9869
|
||
8 N :fxzz 0.0181 0.1010 0.1777 -0.3354 -0.0000 0.7650 -0.5631
|
||
|
||
Orbital 8
|
||
1 N :px 0.3032
|
||
2 N :px 0.6904
|
||
3 N :px 0.3271
|
||
4 N :dxz -1.2265
|
||
5 N :dxz -1.2347
|
||
8 N :fxzz 0.9665
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6196 -0.3818 0.6881 -3.3648 -0.0000 -0.2642 -2.6421
|
||
2 N :py -0.1264 -0.7377 0.8081 5.9701 -0.0000 1.0107 9.5490
|
||
3 N :py 0.7801 1.9171 1.0955 0.6557 -0.0000 0.9380 0.2530
|
||
4 N :dyz 0.0147 -0.0080 -0.0182 -0.0139 -0.0000 0.2583 0.0296
|
||
5 N :dyz -0.0374 -0.3852 -2.1604 -1.1525 0.0000 -1.8592 -1.6491
|
||
6 N :fxxy 0.0125 0.0503 0.0120 -0.2903 0.4754 0.0317 -0.9869
|
||
7 N :fyyy 0.0125 0.0503 0.0120 -0.2903 -0.1585 0.0317 -0.9869
|
||
8 N :fyzz 0.0181 0.1010 0.1777 -0.3354 -0.0000 0.7650 -0.5631
|
||
|
||
Orbital 8
|
||
1 N :py 0.3032
|
||
2 N :py 0.6904
|
||
3 N :py 0.3271
|
||
4 N :dyz -1.2265
|
||
5 N :dyz -1.2347
|
||
8 N :fyzz 0.9665
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0248 -0.7518 0.4125
|
||
2 N :dxy 0.9999 0.7054 0.2622
|
||
3 N :fxyz -0.0270 -0.4304 -1.0204
|
||
|
||
Total CPU time used in SIRIUS : 0.21 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:22:23 2019
|
||
Host name : nazare089.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 -15.6293
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.6196
|
||
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 : -109.2689910504587374
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2688855510779575
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2720527592061899
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2724471444198144
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2723978445512785
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2723970271725165
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2723983227993756
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2723982956025992
|
||
Iter. 8: Coupled cluster CC2 energy : -109.2723982552622601
|
||
Iter. 9: Coupled cluster CC2 energy : -109.2723982564818641
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.272398256482
|
||
Final 2-norm of the CC vector function: 2.79899017D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9270792055
|
||
|
||
Total MP2 energy: -109.2689910505
|
||
|
||
Total CC2 energy: -109.2723982565
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.6980721192 18.9955086411
|
||
2 0.7869193948 21.4131659943
|
||
3 0.8166298403 22.2216283426
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.574326137307651
|
||
@@ 1 2 -108.485478861678104
|
||
@@ 1 3 -108.455768416147876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3054 %
|
||
|
||
Double Excitation Contribution : 4.6946 %
|
||
|
||
||T1||/||T2|| : 4.5057
|
||
|
||
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 | | 0.962486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.044266 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.087664 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.044508 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.087664 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.044508 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.045867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.195249
|
||
|
||
Printed all double excitations greater than 0.043334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9068 %
|
||
|
||
Double Excitation Contribution : 3.0932 %
|
||
|
||
||T1||/||T2|| : 5.5972
|
||
|
||
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 | | 0.669706 |
|
||
| 2 2 | 1 1 | 27 | | 0.299224 |
|
||
| 3 3 | 1 1 | 34 | | 0.299224 |
|
||
| 5 5 | 1 1 | 41 | | -0.571272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.036855 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.051049 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.039977 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.039977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.196882
|
||
|
||
Printed all double excitations greater than 0.035175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2718 %
|
||
|
||
Double Excitation Contribution : 6.7282 %
|
||
|
||
||T1||/||T2|| : 3.7233
|
||
|
||
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 | | 0.627345 |
|
||
| 5 5 | 1 1 | 41 | | 0.729868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.100102 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.100102 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.082107 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.082107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.193155
|
||
|
||
Printed all double excitations greater than 0.051877
|
||
|
||
--------------------------
|
||
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 0.6430719596 17.4988781679
|
||
2 0.7368194787 20.0498779281
|
||
3 0.8076031458 21.9759994883
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.629326296862118
|
||
@@ 1 2 -108.535578777789482
|
||
@@ 1 3 -108.464795110725674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4031 % / 0.7969 %
|
||
|
||
||T1||/||T2|| : 9.0737
|
||
|
||
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 | | 0.951127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.026871 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.026871 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.037498 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.037498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
|
||
Printed all single excitations greater than 0.198796
|
||
|
||
|
||
Printed all double excitations greater than 0.021909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0249 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2767 % / 0.6984 %
|
||
|
||
||T1||/||T2|| : 10.0774
|
||
|
||
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 | | 0.710832 |
|
||
| 5 5 | 1 1 | 41 | | -0.656090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 2 2 1 | 17 2 | (-) 138 | -0.004008 |
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.016726 |
|
||
| 1 1 1 1 | 5 2 2 2 | 18 15 | (-) 168 | 0.006397 |
|
||
| 2 1 2 1 | 1 2 1 1 | 27 2 | (+) 353 | 0.004452 |
|
||
| 2 1 2 1 | 1 2 1 1 | 27 2 | (-) 353 | 0.004012 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.005899 |
|
||
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.012714 |
|
||
| 2 1 2 1 | 1 2 1 2 | 27 15 | (-) 366 | -0.012876 |
|
||
| 2 1 2 1 | 3 2 1 2 | 29 15 | (+) 421 | -0.004414 |
|
||
| 2 1 2 1 | 3 2 1 2 | 29 15 | (-) 421 | -0.005218 |
|
||
| 3 1 3 1 | 1 2 1 1 | 34 2 | (+) 563 | 0.004452 |
|
||
| 3 1 3 1 | 1 2 1 1 | 34 2 | (-) 563 | 0.004012 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.005899 |
|
||
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.012714 |
|
||
| 3 1 3 1 | 1 2 1 2 | 34 15 | (-) 576 | -0.012876 |
|
||
| 3 1 3 1 | 3 2 1 2 | 36 15 | (+) 645 | -0.004414 |
|
||
| 3 1 3 1 | 3 2 1 2 | 36 15 | (-) 645 | -0.005218 |
|
||
| 5 1 5 1 | 1 2 1 1 | 41 2 | (+) 822 | 0.005400 |
|
||
| 5 1 5 1 | 3 2 1 1 | 43 2 | (+) 905 | 0.005577 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.015897 |
|
||
| 5 1 5 1 | 3 1 1 2 | 43 14 | (+) 917 | -0.004140 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | -0.010796 |
|
||
| 5 1 5 1 | 2 2 1 2 | 42 15 | (-) 876 | 0.009958 |
|
||
| 5 1 5 1 | 5 2 1 2 | 45 15 | (-) 1005 | -0.007809 |
|
||
| 5 1 5 1 | 1 5 1 2 | 41 18 | (-) 838 | 0.005870 |
|
||
| 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.011113 |
|
||
| 5 2 5 2 | 1 1 1 1 | 41 27 | (-) 847 | -0.010662 |
|
||
| 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.011113 |
|
||
| 5 3 5 3 | 1 1 1 1 | 41 34 | (-) 854 | -0.010662 |
|
||
| 5 5 5 5 | 2 1 1 1 | 42 41 | (-) 902 | -0.008161 |
|
||
| 5 5 5 5 | 5 1 1 1 | 45 41 | (-) 1031 | 0.007074 |
|
||
| 6 2 5 1 | 1 1 1 2 | 31 8 | (+) 1958 | -0.005013 |
|
||
| 6 2 5 1 | 1 1 1 2 | 31 8 | (-) 1958 | -0.004603 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.012219 |
|
||
| 6 1 5 2 | 2 1 1 1 | 32 15 | (+) 1996 | 0.007356 |
|
||
| 6 1 5 2 | 1 2 1 1 | 31 16 | (+) 1966 | -0.010005 |
|
||
| 6 1 5 2 | 1 2 1 1 | 31 16 | (-) 1966 | 0.009572 |
|
||
| 6 1 5 2 | 2 2 1 1 | 32 16 | (+) 1997 | 0.009051 |
|
||
| 6 1 5 2 | 2 2 1 1 | 32 16 | (-) 1997 | -0.004387 |
|
||
| 7 3 5 1 | 1 1 1 2 | 31 8 | (+) 2699 | -0.005013 |
|
||
| 7 3 5 1 | 1 1 1 2 | 31 8 | (-) 2699 | -0.004603 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.012219 |
|
||
| 7 1 5 3 | 2 1 1 1 | 32 18 | (+) 2740 | 0.007356 |
|
||
| 7 1 5 3 | 1 2 1 1 | 31 19 | (+) 2710 | -0.010005 |
|
||
| 7 1 5 3 | 1 2 1 1 | 31 19 | (-) 2710 | 0.009572 |
|
||
| 7 1 5 3 | 2 2 1 1 | 32 19 | (+) 2741 | 0.009051 |
|
||
| 7 1 5 3 | 2 2 1 1 | 32 19 | (-) 2741 | -0.004387 |
|
||
| 5 5 1 1 | 3 1 2 1 | 17 1 | (+) 3380 | -0.006423 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 3378 | -0.008100 |
|
||
| 5 5 1 1 | 3 1 2 2 | 17 15 | (-) 3394 | -0.007285 |
|
||
| 5 5 1 1 | 5 1 2 2 | 19 15 | (-) 3429 | 0.005782 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (+) 3650 | -0.004630 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | -0.008548 |
|
||
| 6 5 2 1 | 2 1 1 1 | 30 1 | (-) 3679 | 0.005396 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.011447 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.019379 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | (+) 3693 | 0.008786 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | (-) 3693 | 0.011997 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (+) 3910 | -0.004630 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | -0.008548 |
|
||
| 7 5 3 1 | 2 1 1 1 | 38 1 | (-) 3947 | 0.005396 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.011447 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.019379 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | (+) 3961 | 0.008786 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | (-) 3961 | 0.011997 |
|
||
| 1 5 5 1 | 1 1 1 1 | 45 1 | (-) 4234 | 0.005235 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.013915 |
|
||
| 1 5 5 1 | 4 1 1 2 | 48 15 | (-) 4386 | 0.004650 |
|
||
| 1 5 5 1 | 5 1 1 2 | 49 15 | (-) 4434 | -0.005284 |
|
||
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | -0.005223 |
|
||
| 1 5 5 1 | 2 2 1 2 | 46 16 | (-) 4294 | -0.007754 |
|
||
| 1 5 5 1 | 1 3 1 2 | 45 17 | (-) 4250 | -0.006328 |
|
||
| 1 5 5 1 | 2 3 1 2 | 46 17 | (-) 4295 | -0.007376 |
|
||
| 1 5 5 1 | 2 5 1 2 | 46 19 | (-) 4297 | 0.005437 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.016277 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.018155 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.007385 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | (-) 4308 | 0.011560 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.016277 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.018155 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.007385 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | (-) 4316 | 0.011560 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | 0.012271 |
|
||
| 1 1 5 5 | 4 2 1 1 | 48 46 | (-) 4417 | -0.004512 |
|
||
| 1 1 5 5 | 5 2 1 1 | 49 46 | (-) 4465 | 0.004707 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.009067 |
|
||
| 2 5 5 2 | 2 1 1 1 | 35 17 | (-) 5508 | -0.004210 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.009067 |
|
||
| 3 5 5 3 | 2 1 1 1 | 35 20 | (-) 6331 | -0.004210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.199023
|
||
|
||
|
||
Printed all double excitations greater than 0.003950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2467 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6018 % / 1.1516 %
|
||
|
||
||T1||/||T2|| : 7.4856
|
||
|
||
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 | | 0.544545 |
|
||
| 2 2 | 1 1 | 27 | | 0.474301 |
|
||
| 3 3 | 1 1 | 34 | | 0.474301 |
|
||
| 5 5 | 1 1 | 41 | | 0.452651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 2 1 1 | 31 16 | (+) 1966 | -0.026858 |
|
||
| 7 1 5 3 | 1 2 1 1 | 31 19 | (+) 2710 | -0.026858 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.028284 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.038508 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.028284 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.038508 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.030379 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.030379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198239
|
||
|
||
|
||
Printed all double excitations greater than 0.026483
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5626301056 15.3099439723
|
||
2 0.7516027245 20.4521505095
|
||
3 0.7767298444 21.1358942246
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.709768150855467
|
||
@@ 2 2 -108.520795531986622
|
||
@@ 2 3 -108.495668412032785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7666 %
|
||
|
||
Double Excitation Contribution : 5.2334 %
|
||
|
||
||T1||/||T2|| : 4.2554
|
||
|
||
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 | | 0.956770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.119429 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.048990 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.094126 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.046065 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.047022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.194696
|
||
|
||
Printed all double excitations greater than 0.045753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7421 %
|
||
|
||
Double Excitation Contribution : 4.2579 %
|
||
|
||
||T1||/||T2|| : 4.7419
|
||
|
||
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 | | 0.961602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.058667 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.044009 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.078601 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.080019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.195696
|
||
|
||
Printed all double excitations greater than 0.041269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9833 %
|
||
|
||
Double Excitation Contribution : 3.0167 %
|
||
|
||
||T1||/||T2|| : 5.6699
|
||
|
||
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 | | 0.971009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.070670 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.051764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.196960
|
||
|
||
Printed all double excitations greater than 0.034738
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4630417642 12.6000073521
|
||
2 0.7270115736 19.7829912555
|
||
3 0.7678706298 20.8948227318
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.809356492238933
|
||
@@ 2 2 -108.545386682839791
|
||
@@ 2 3 -108.504527626653513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2930 % / 0.8425 %
|
||
|
||
||T1||/||T2|| : 9.3311
|
||
|
||
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 | | 0.967934 |
|
||
| 6 5 | 2 1 | 32 | | -0.211943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.030281 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.030294 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.042174 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.023441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198861
|
||
|
||
|
||
Printed all double excitations greater than 0.021312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3780 % / 0.7879 %
|
||
|
||
||T1||/||T2|| : 9.2072
|
||
|
||
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 | | 0.527834 |
|
||
| 2 1 | 1 2 | 8 | | 0.832793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.031020 |
|
||
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | -0.023365 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.034491 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.033468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198831
|
||
|
||
|
||
Printed all double excitations greater than 0.021595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2885 % / 0.8124 %
|
||
|
||
||T1||/||T2|| : 9.4781
|
||
|
||
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 | | 0.831551 |
|
||
| 2 1 | 1 2 | 8 | | -0.530805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.021952 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.021905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020985
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5626301056 15.3099439723
|
||
2 0.7516027245 20.4521505095
|
||
3 0.7767298444 21.1358942246
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.709768150855467
|
||
@@ 3 2 -108.520795531986607
|
||
@@ 3 3 -108.495668412032771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7666 %
|
||
|
||
Double Excitation Contribution : 5.2334 %
|
||
|
||
||T1||/||T2|| : 4.2554
|
||
|
||
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 | | 0.956770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.094126 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.046065 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.119429 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.048990 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.047022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.194696
|
||
|
||
Printed all double excitations greater than 0.045753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7421 %
|
||
|
||
Double Excitation Contribution : 4.2579 %
|
||
|
||
||T1||/||T2|| : 4.7419
|
||
|
||
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 | | 0.961602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.058667 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.044009 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.080019 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.078601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.195696
|
||
|
||
Printed all double excitations greater than 0.041269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9833 %
|
||
|
||
Double Excitation Contribution : 3.0167 %
|
||
|
||
||T1||/||T2|| : 5.6699
|
||
|
||
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 | | 0.971009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.070670 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.051764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.196960
|
||
|
||
Printed all double excitations greater than 0.034738
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4630417642 12.6000073521
|
||
2 0.7270115736 19.7829912555
|
||
3 0.7678706298 20.8948227318
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.809356492238933
|
||
@@ 3 2 -108.545386682839776
|
||
@@ 3 3 -108.504527626653513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2930 % / 0.8425 %
|
||
|
||
||T1||/||T2|| : 9.3311
|
||
|
||
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 | | 0.967934 |
|
||
| 7 5 | 2 1 | 32 | | -0.211943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.042174 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.030281 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.023441 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.030294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198861
|
||
|
||
|
||
Printed all double excitations greater than 0.021312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3780 % / 0.7879 %
|
||
|
||
||T1||/||T2|| : 9.2072
|
||
|
||
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 | | 0.527834 |
|
||
| 3 1 | 1 2 | 8 | | 0.832793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.031020 |
|
||
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | -0.023365 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.033468 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198831
|
||
|
||
|
||
Printed all double excitations greater than 0.021595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2885 % / 0.8124 %
|
||
|
||
||T1||/||T2|| : 9.4781
|
||
|
||
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 | | 0.831551 |
|
||
| 3 1 | 1 2 | 8 | | -0.530805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.021952 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.021905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020985
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
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 0.8457273939 23.0134130515
|
||
2 0.8498620228 23.1259220271
|
||
3 1.2133325678 33.0164586771
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.426670862612681
|
||
@@ 4 2 -108.422536233711128
|
||
@@ 4 3 -108.059065688673371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2471 %
|
||
|
||
Double Excitation Contribution : 2.7529 %
|
||
|
||
||T1||/||T2|| : 5.9435
|
||
|
||
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 | | 0.696353 |
|
||
| 3 2 | 1 1 | 7 | | 0.696353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.039858 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.037559 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.037559 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.039858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.197228
|
||
|
||
Printed all double excitations greater than 0.033184
|
||
|
||
|
||
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 : 97.4109 %
|
||
|
||
Double Excitation Contribution : 2.5891 %
|
||
|
||
||T1||/||T2|| : 6.1338
|
||
|
||
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 | | -0.696948 |
|
||
| 3 2 | 1 1 | 7 | | 0.696948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.034903 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.034903 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.034903 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.034903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.197394
|
||
|
||
Printed all double excitations greater than 0.032181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6648 %
|
||
|
||
Double Excitation Contribution : 4.3352 %
|
||
|
||
||T1||/||T2|| : 4.6976
|
||
|
||
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 | | 0.977104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.070749 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.076528 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.076528 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | -0.041763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.195617
|
||
|
||
Printed all double excitations greater than 0.041642
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
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 0.8317879605 22.6341017745
|
||
2 0.8508781098 23.1535711622
|
||
3 1.2016749718 32.6992393542
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.440610295977706
|
||
@@ 4 2 -108.421520146659859
|
||
@@ 4 3 -108.070723284644188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1775 % / 0.5714 %
|
||
|
||
||T1||/||T2|| : 11.5125
|
||
|
||
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 | | 0.703098 |
|
||
| 3 2 | 1 1 | 7 | | 0.703098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 1 | 9 1 | (-) 9 | -0.003699 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.003484 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 9 | (-) 305 | 0.003699 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.003484 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.006731 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.004806 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005186 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007813 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.003707 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.004259 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005072 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009194 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.004748 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.009196 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.003494 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005186 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007813 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.004259 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.003707 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.004806 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.006731 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005019 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.007959 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.010025 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.007959 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.005019 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.008111 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.011335 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005072 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009194 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.009196 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.004748 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.003494 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.008111 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.011335 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (+) 1769 | -0.004473 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004023 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005103 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (+) 1771 | -0.003593 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.004225 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005871 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.016008 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004408 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.004522 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.003980 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004039 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.014855 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.005400 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.010061 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.009545 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.011119 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004671 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.005423 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007549 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.004822 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.007996 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.011202 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.004719 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.005625 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.004553 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.003797 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.005400 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.010061 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.009545 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.011119 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.003980 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.004039 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (+) 2147 | -0.004473 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004023 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004671 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.005423 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.007996 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.011202 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.004719 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.005625 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.004553 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.003797 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004408 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.004522 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005103 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (+) 2149 | 0.003593 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.004225 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005871 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.014855 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.004822 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.016008 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007549 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.003644 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004145 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.008797 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.003644 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.003564 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.003958 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004145 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.008797 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.003958 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.003564 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004199 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004199 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.008589 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.003827 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.010796 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005182 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.003800 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.013472 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006162 |
|
||
| 6 5 3 1 | 2 3 1 2 | 16 17 | (+) 4702 | -0.003678 |
|
||
| 6 5 3 1 | 5 4 1 2 | 19 18 | (-) 4730 | -0.003740 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.004030 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.003827 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.003800 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.008589 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.013472 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006162 |
|
||
| 6 6 3 2 | 8 7 1 1 | 22 35 | (+) 5158 | -0.003678 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.010796 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005182 |
|
||
| 4 6 5 2 | 3 8 1 1 | 25 36 | (-) 5186 | -0.003740 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.004030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.003461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1833 % / 0.6538 %
|
||
|
||
||T1||/||T2|| : 10.8834
|
||
|
||
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 | | -0.703203 |
|
||
| 3 2 | 1 1 | 7 | | 0.703203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018789 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.018789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199161
|
||
|
||
|
||
Printed all double excitations greater than 0.018300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3441 % / 0.8673 %
|
||
|
||
||T1||/||T2|| : 9.0306
|
||
|
||
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 | | 0.990504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.027542 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.027542 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.037696 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.037696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198785
|
||
|
||
|
||
Printed all double excitations greater than 0.022012
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
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 0.5204587201 14.1624021991
|
||
2 0.6700006000 18.2316437463
|
||
3 0.7193426158 19.5743082963
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.751939536343428
|
||
@@ 5 2 -108.602397656525909
|
||
@@ 5 3 -108.553055640712600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8996 %
|
||
|
||
Double Excitation Contribution : 2.1004 %
|
||
|
||
||T1||/||T2|| : 6.8272
|
||
|
||
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 | | -0.685995 |
|
||
| 7 3 | 1 1 | 37 | | 0.685995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.029590 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.029590 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.034395 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.034395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.197888
|
||
|
||
Printed all double excitations greater than 0.028985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0324 %
|
||
|
||
Double Excitation Contribution : 2.9676 %
|
||
|
||
||T1||/||T2|| : 5.7182
|
||
|
||
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 | | 0.470279 |
|
||
| 5 1 | 1 2 | 15 | | 0.282805 |
|
||
| 6 2 | 1 1 | 29 | | 0.569420 |
|
||
| 7 3 | 1 1 | 37 | | 0.569420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.037941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.197010
|
||
|
||
Printed all double excitations greater than 0.034453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9200 %
|
||
|
||
Double Excitation Contribution : 5.0800 %
|
||
|
||
||T1||/||T2|| : 4.3226
|
||
|
||
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 | | -0.252473 |
|
||
| 5 1 | 1 2 | 15 | | 0.907582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.057628 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.055292 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.084807 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.084807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
Printed all single excitations greater than 0.194854
|
||
|
||
Printed all double excitations greater than 0.045078
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
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 0.4265134996 11.6060227094
|
||
2 0.4671974922 12.7130904620
|
||
3 0.6755841587 18.3835801098
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.845884756843731
|
||
@@ 5 2 -108.805200764287079
|
||
@@ 5 3 -108.596814097734864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1438 % / 0.3218 %
|
||
|
||
||T1||/||T2|| : 14.6209
|
||
|
||
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 | | 0.676408 |
|
||
| 7 3 | 1 1 | 37 | | 0.676408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.002789 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003463 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003463 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.002789 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.003310 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004036 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009572 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003692 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004021 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003290 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003438 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005240 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003007 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003737 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.003317 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.002731 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005632 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003206 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004192 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003857 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.004908 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003227 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011737 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.002741 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003584 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.003007 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003737 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.003317 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.003857 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.004908 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003227 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.002731 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005632 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003206 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004192 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.002741 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003400 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.002810 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009572 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009253 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003692 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004021 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.007445 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003792 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003438 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004259 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003571 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011737 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.003310 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004036 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003584 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005240 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003290 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003455 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004148 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003455 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004148 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003895 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.002848 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003037 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003384 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.002845 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006053 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006053 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008434 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.002883 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.002740 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.008434 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.002883 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.002740 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004489 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003513 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003159 |
|
||
| 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | -0.002951 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004660 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003367 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008156 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003891 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004535 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.002732 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004562 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006631 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.008156 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007473 |
|
||
| 2 4 5 3 | 2 3 1 1 | 35 30 | (+) 4273 | 0.002782 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003367 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003941 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003155 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003895 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002848 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003037 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003384 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.002845 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.008434 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.002883 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.006053 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.002740 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008434 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.002883 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.002740 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004489 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003513 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003159 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006053 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.008156 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003367 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004660 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007473 |
|
||
| 7 1 1 3 | 3 9 1 1 | 3 26 | (+) 5601 | -0.002782 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003367 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003891 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004535 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.002732 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004562 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006631 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008156 |
|
||
| 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.002951 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003941 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003155 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003737 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003737 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009253 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.007445 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003792 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004259 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003571 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003400 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.002810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.199534
|
||
|
||
|
||
Printed all double excitations greater than 0.002729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1221 % / 0.3682 %
|
||
|
||
||T1||/||T2|| : 14.2455
|
||
|
||
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 | | -0.683001 |
|
||
| 7 3 | 1 1 | 37 | | 0.683001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003686 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003686 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | 0.003349 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004120 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.003004 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.011141 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004105 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003779 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004043 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.008930 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004356 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004719 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004848 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003101 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.002869 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003954 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003159 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003912 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003348 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003479 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005079 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003623 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004224 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004188 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.005594 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003378 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012102 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.002897 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003755 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.002838 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003403 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.003159 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003912 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.003348 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004188 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.005594 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003378 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003479 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005079 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003623 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004224 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.002897 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003954 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.002838 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003403 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008690 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003004 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004942 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.011141 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004441 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.008930 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003951 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004356 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004719 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004105 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012102 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.003349 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004120 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003755 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004848 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003779 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004043 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003101 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.002869 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004002 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004002 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003980 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.002894 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003115 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003421 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.002902 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005814 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.008453 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.002967 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004859 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.002808 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.002821 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004649 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003653 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003237 |
|
||
| 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | 0.002904 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004777 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003521 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003305 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005128 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.007805 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003872 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.005357 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003013 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004624 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007089 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.002897 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003641 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003850 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | 0.003200 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003980 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002894 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003115 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003421 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.002902 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004859 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.002808 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005814 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008453 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.002967 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004649 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003653 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.002821 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003237 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003641 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004777 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | 0.003208 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005128 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003521 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003305 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003872 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005357 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004624 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007089 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.002897 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.007805 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003013 |
|
||
| 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.002904 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003850 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003200 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004281 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004363 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.002806 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003315 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.003650 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003765 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004430 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004281 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004363 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.002806 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003315 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008690 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004942 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004441 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003951 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.003650 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003765 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.199509
|
||
|
||
|
||
Printed all double excitations greater than 0.002801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0115 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3013 % / 0.6872 %
|
||
|
||
||T1||/||T2|| : 10.0081
|
||
|
||
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 | | 0.337594 |
|
||
| 1 5 | 2 1 | 46 | | -0.217974 |
|
||
| 5 1 | 1 2 | 15 | | 0.894563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.031826 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.031826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.199009
|
||
|
||
|
||
Printed all double excitations greater than 0.019885
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4385470735 11.9334729118
|
||
2 0.8293837258 22.5686792204
|
||
3 0.8334489291 22.6792990293
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.833851182957872
|
||
@@ 6 2 -108.443014530675825
|
||
@@ 6 3 -108.438949327374317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9080 %
|
||
|
||
Double Excitation Contribution : 4.0920 %
|
||
|
||
||T1||/||T2|| : 4.8413
|
||
|
||
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 | | 0.959593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 639 | 0.042874 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.099858 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.078383 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.043474 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.042924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.195865
|
||
|
||
Printed all double excitations greater than 0.040457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2012 %
|
||
|
||
Double Excitation Contribution : 4.7988 %
|
||
|
||
||T1||/||T2|| : 4.4540
|
||
|
||
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 | | 0.968214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.089035 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.088479 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.043972 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.060290 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.046311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195142
|
||
|
||
Printed all double excitations greater than 0.043813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5693 %
|
||
|
||
Double Excitation Contribution : 3.4307 %
|
||
|
||
||T1||/||T2|| : 5.3056
|
||
|
||
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 | | 0.976268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | 0.038202 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | 0.040900 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.060490 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054190 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.060812 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.058157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.196539
|
||
|
||
Printed all double excitations greater than 0.037044
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3854426743 10.4884287015
|
||
2 0.8082141828 21.9926266514
|
||
3 0.8327406985 22.6600270933
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.886955582173627
|
||
@@ 6 2 -108.464184073706917
|
||
@@ 6 3 -108.439657558012499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2839 % / 0.7154 %
|
||
|
||
||T1||/||T2|| : 9.9534
|
||
|
||
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 | | 0.970005 |
|
||
| 6 1 | 2 2 | 10 | | -0.211066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.026764 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.037681 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.020574 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.026649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.198998
|
||
|
||
|
||
Printed all double excitations greater than 0.019993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3403 % / 0.8216 %
|
||
|
||
||T1||/||T2|| : 9.2233
|
||
|
||
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 | | 0.719121 |
|
||
| 5 2 | 1 1 | 17 | | 0.645942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.030208 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.026947 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.031044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.198835
|
||
|
||
|
||
Printed all double excitations greater than 0.021558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3612 % / 0.9769 %
|
||
|
||
||T1||/||T2|| : 8.5869
|
||
|
||
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 | | -0.646782 |
|
||
| 5 2 | 1 1 | 17 | | 0.746791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | -0.029923 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | -0.027954 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.026736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198657
|
||
|
||
|
||
Printed all double excitations greater than 0.023135
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4385470735 11.9334729118
|
||
2 0.8293837258 22.5686792204
|
||
3 0.8334489291 22.6792990293
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.833851182957872
|
||
@@ 7 2 -108.443014530675811
|
||
@@ 7 3 -108.438949327374317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9080 %
|
||
|
||
Double Excitation Contribution : 4.0920 %
|
||
|
||
||T1||/||T2|| : 4.8413
|
||
|
||
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 | | 0.959593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 12 5 1 2 | 12 12 | 639 | 0.042874 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.078383 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.043474 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.099858 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.042924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.195865
|
||
|
||
Printed all double excitations greater than 0.040457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2012 %
|
||
|
||
Double Excitation Contribution : 4.7988 %
|
||
|
||
||T1||/||T2|| : 4.4540
|
||
|
||
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 | | 0.968214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.043972 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.088479 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.060290 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.089035 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.046311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195142
|
||
|
||
Printed all double excitations greater than 0.043813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5693 %
|
||
|
||
Double Excitation Contribution : 3.4307 %
|
||
|
||
||T1||/||T2|| : 5.3056
|
||
|
||
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 | | 0.976268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | 0.040900 |
|
||
| 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | 0.038202 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.058157 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054190 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.060490 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.060812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.196539
|
||
|
||
Printed all double excitations greater than 0.037044
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3854426743 10.4884287015
|
||
2 0.8082141828 21.9926266514
|
||
3 0.8327406985 22.6600270933
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.886955582173627
|
||
@@ 7 2 -108.464184073706917
|
||
@@ 7 3 -108.439657558012499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2839 % / 0.7154 %
|
||
|
||
||T1||/||T2|| : 9.9534
|
||
|
||
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 | | 0.970005 |
|
||
| 7 1 | 2 2 | 10 | | -0.211066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.026649 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.037681 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.026764 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.020574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.198998
|
||
|
||
|
||
Printed all double excitations greater than 0.019993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3403 % / 0.8216 %
|
||
|
||
||T1||/||T2|| : 9.2233
|
||
|
||
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 | | 0.719121 |
|
||
| 5 3 | 1 1 | 20 | | 0.645942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.026947 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.031044 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.030208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.198835
|
||
|
||
|
||
Printed all double excitations greater than 0.021558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3612 % / 0.9769 %
|
||
|
||
||T1||/||T2|| : 8.5869
|
||
|
||
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 | | -0.646782 |
|
||
| 5 3 | 1 1 | 20 | | 0.746791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | -0.027954 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | -0.029923 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.026736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198657
|
||
|
||
|
||
Printed all double excitations greater than 0.023135
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5039255383 13.7125114365
|
||
2 0.5204586844 14.1624012270
|
||
3 1.0580026211 28.7897158176
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.768472718159927
|
||
@@ 8 2 -108.751939572068196
|
||
@@ 8 3 -108.214395635393757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2209 %
|
||
|
||
Double Excitation Contribution : 1.7791 %
|
||
|
||
||T1||/||T2|| : 7.4302
|
||
|
||
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 | | -0.683834 |
|
||
| 7 2 | 1 1 | 7 | | 0.683849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.008837 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.006775 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.009568 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014113 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.007331 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007495 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.019008 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.005662 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.007331 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.005581 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007495 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.009010 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.008996 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007919 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.007499 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009384 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.007498 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009384 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.008997 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007920 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008133 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.008838 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.006776 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.019008 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.005662 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.007331 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.005582 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.009565 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014114 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.007331 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.009011 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.005565 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008133 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.005565 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008133 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.005949 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.006342 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007099 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.005934 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.017788 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.006015 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.012834 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.005610 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.017789 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.006015 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.005610 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009703 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007661 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006689 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.012834 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.016872 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010193 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.010193 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.006762 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.016872 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006762 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007994 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008133 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.005949 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.006342 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007100 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.005934 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.012834 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.012835 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.017789 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.006015 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.005610 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.017789 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.006015 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.005610 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009703 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007661 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006690 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.010194 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.006762 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010194 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.016872 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.016872 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006762 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007993 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.008837 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.017731 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011894 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.007331 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.011847 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.011884 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.012865 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.007000 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.007331 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.013344 |
|
||
| 7 1 2 1 | 3 6 1 2 | 9 19 | 4810 | 0.005392 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.006776 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.006886 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008117 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.008243 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.009010 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010548 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008956 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006012 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010228 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.006403 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.005544 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005897 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.008838 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.012867 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.007000 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.007331 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.011886 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.006776 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.017733 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011894 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.007331 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008118 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.006885 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.008242 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.009011 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010547 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008955 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006011 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010226 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.006403 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005896 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.013342 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.011844 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.005545 |
|
||
| 4 3 5 3 | 1 3 1 1 | 23 36 | 5249 | -0.005393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.198213
|
||
|
||
Printed all double excitations greater than 0.005335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8996 %
|
||
|
||
Double Excitation Contribution : 2.1004 %
|
||
|
||
||T1||/||T2|| : 6.8272
|
||
|
||
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 | | 0.685993 |
|
||
| 7 2 | 1 1 | 7 | | 0.685997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.034396 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.034396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.197888
|
||
|
||
Printed all double excitations greater than 0.028985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1045 %
|
||
|
||
Double Excitation Contribution : 3.8955 %
|
||
|
||
||T1||/||T2|| : 4.9670
|
||
|
||
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 | | 0.679103 |
|
||
| 7 2 | 2 1 | 8 | | 0.679616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.043753 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.043782 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.040144 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.045151 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.045124 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.040115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.196066
|
||
|
||
Printed all double excitations greater than 0.039474
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4671982248 12.7131103962
|
||
2 0.5032523987 13.6941943748
|
||
3 1.0429776019 28.3808642469
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.805200031721171
|
||
@@ 8 2 -108.769145857810557
|
||
@@ 8 3 -108.229420654612568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1221 % / 0.3682 %
|
||
|
||
||T1||/||T2|| : 14.2454
|
||
|
||
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 | | 0.683018 |
|
||
| 7 2 | 1 1 | 7 | | 0.682983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003913 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004171 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006537 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003686 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.004926 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007956 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003686 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.002947 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003738 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.004255 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004375 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.004255 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003952 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004375 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.002947 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003738 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004003 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003913 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008686 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.004925 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004942 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007955 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004442 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004172 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006537 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004002 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003981 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.002894 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003114 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003422 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.002902 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008456 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.002966 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.004860 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.002808 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.002821 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004650 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003655 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003238 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005814 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003869 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.005355 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003014 |
|
||
| 6 1 1 3 | 6 1 1 1 | 6 18 | (+) 1997 | -0.002904 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004777 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007808 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.005129 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003642 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003766 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004625 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007091 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.002897 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003521 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003305 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003851 |
|
||
| 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | -0.003201 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003981 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.002894 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003114 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003422 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.002901 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005814 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.004860 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.002807 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008456 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.002966 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004650 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003654 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.002821 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003238 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004778 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | 0.003209 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.005130 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003521 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003869 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.005356 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004625 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007092 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.002898 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003643 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003767 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007807 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003305 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003012 |
|
||
| 3 1 5 2 | 7 6 1 1 | 40 20 | (+) 3631 | -0.002905 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003851 |
|
||
| 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | -0.003201 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.003160 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004282 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004364 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.003349 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009108 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004391 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004293 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.004185 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.005591 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.005990 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003402 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003649 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006369 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.002805 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.003316 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003379 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003776 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004044 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004431 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.003479 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005080 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003625 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004225 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.002898 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004849 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003102 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.002870 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.003160 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004283 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.004364 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.003349 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008686 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.005988 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004943 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003402 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004441 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003650 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.004185 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.005590 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.002806 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.003316 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009106 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004391 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003776 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003379 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004044 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004432 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.003478 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005079 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003623 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004224 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.002898 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004848 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003101 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.002869 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006367 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003952 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.199509
|
||
|
||
|
||
Printed all double excitations greater than 0.002801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3473 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1520 % / 0.5007 %
|
||
|
||
||T1||/||T2|| : 12.3372
|
||
|
||
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 | | 0.687689 |
|
||
| 7 2 | 1 1 | 7 | | -0.687667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.016882 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.016882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.199346
|
||
|
||
|
||
Printed all double excitations greater than 0.016158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2581 % / 0.8757 %
|
||
|
||
||T1||/||T2|| : 9.3380
|
||
|
||
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 | | 0.680914 |
|
||
| 7 2 | 2 1 | 8 | | 0.680912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.014013 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.017747 |
|
||
| 7 3 3 2 | 5 6 1 1 | 41 12 | (+) 668 | -0.004717 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.007567 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.008444 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | 0.017608 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.008444 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | (+) 860 | 0.005850 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.007566 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.017746 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.014013 |
|
||
| 1 2 5 3 | 10 2 1 1 | 54 15 | (+) 852 | -0.004717 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.007397 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.007038 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009391 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.009876 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | (-) 1369 | 0.006455 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005426 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.009627 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005426 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005305 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.004596 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005109 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.007862 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.008235 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004432 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.007827 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.004308 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.005119 |
|
||
| 8 7 3 5 | 2 2 1 1 | 32 32 | (+) 2583 | -0.005129 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | (-) 2886 | -0.006455 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009391 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.009877 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005305 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.007396 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.009627 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.007037 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.004596 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (+) 3570 | -0.005573 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (+) 3608 | 0.006926 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005110 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.007862 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.007828 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.004308 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.005119 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.008235 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004432 |
|
||
| 5 6 3 5 | 10 2 1 1 | 29 32 | (+) 4100 | -0.005128 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017094 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.014813 |
|
||
| 8 1 1 1 | 3 4 2 2 | 6 17 | (-) 4757 | 0.004808 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.006435 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.013400 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009916 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.014977 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.019352 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004915 |
|
||
| 7 1 2 1 | 1 3 1 2 | 7 16 | (+) 4733 | -0.004606 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.012385 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.004777 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.006335 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.015086 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.006906 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004472 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.005534 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.006472 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005890 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.008334 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.010405 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (+) 4747 | 0.004418 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.009325 |
|
||
| 6 1 3 1 | 7 4 1 2 | 21 17 | (-) 4772 | 0.004943 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.005534 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.019353 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004916 |
|
||
| 7 2 2 2 | 8 7 1 1 | 14 33 | (+) 5165 | -0.004606 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.006434 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.013400 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009917 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.014978 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017095 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.015086 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.004777 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.006336 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.006907 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004471 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.006472 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005891 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.008334 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.010405 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (+) 5179 | 0.004419 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.009325 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 35 | (-) 5204 | 0.004944 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.017608 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.012385 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | (+) 5190 | -0.005849 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.014813 |
|
||
| 6 3 3 3 | 6 1 1 1 | 20 34 | (-) 5196 | 0.004808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198863
|
||
|
||
|
||
Printed all double excitations greater than 0.004259
|
||
|
||
|
||
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 : -109.2723982564818641
|
||
Iter. 1: Coupled cluster CCSD energy : -109.2685955210457394
|
||
Iter. 2: Coupled cluster CCSD energy : -109.2750634715160203
|
||
Iter. 3: Coupled cluster CCSD energy : -109.2756383042723911
|
||
Iter. 4: Coupled cluster CCSD energy : -109.2758231469827308
|
||
Iter. 5: Coupled cluster CCSD energy : -109.2758488942131407
|
||
Iter. 6: Coupled cluster CCSD energy : -109.2758533982993328
|
||
Iter. 7: Coupled cluster CCSD energy : -109.2758543972032470
|
||
Iter. 8: Coupled cluster CCSD energy : -109.2758544391741964
|
||
Iter. 9: Coupled cluster CCSD energy : -109.2758544238179326
|
||
Iter. 10: Coupled cluster CCSD energy : -109.2758544248877257
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.275854424888
|
||
Final 2-norm of the CC vector function: 2.76396604D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9270792055
|
||
|
||
Total RSTAR energy: -109.2723982565
|
||
|
||
Total CCSD energy: -109.2758544249
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.6996716610 19.0390343875
|
||
2 0.7796034995 21.2140903561
|
||
3 0.8284740999 22.5439270393
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.576182763918069
|
||
@@ 1 2 -108.496250925395188
|
||
@@ 1 3 -108.447380325029044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2562 %
|
||
|
||
Double Excitation Contribution : 5.7438 %
|
||
|
||
||T1||/||T2|| : 4.0509
|
||
|
||
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 | | 0.957419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.052565 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.048060 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.048060 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.088236 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.088236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.194171
|
||
|
||
Printed all double excitations greater than 0.047933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8257 %
|
||
|
||
Double Excitation Contribution : 5.1743 %
|
||
|
||
||T1||/||T2|| : 4.2809
|
||
|
||
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 | | 0.633078 |
|
||
| 2 2 | 1 1 | 27 | | 0.307011 |
|
||
| 3 3 | 1 1 | 34 | | 0.307011 |
|
||
| 5 5 | 1 1 | 41 | | -0.588656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.060076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.194757
|
||
|
||
Printed all double excitations greater than 0.045494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0511 %
|
||
|
||
Double Excitation Contribution : 7.9489 %
|
||
|
||
||T1||/||T2|| : 3.4030
|
||
|
||
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 | | 0.650646 |
|
||
| 5 5 | 1 1 | 41 | | 0.700132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.098106 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.098106 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.078635 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.078635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.191887
|
||
|
||
Printed all double excitations greater than 0.056387
|
||
|
||
--------------------------
|
||
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 0.6430553209 17.4984254050
|
||
2 0.7343180170 19.9818096942
|
||
3 0.8036421341 21.8682148779
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.632799103997755
|
||
@@ 1 2 -108.541536407837768
|
||
@@ 1 3 -108.472212290802659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6834 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3248 % / 0.9918 %
|
||
|
||
||T1||/||T2|| : 8.6576
|
||
|
||
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 | | 0.943384 |
|
||
| 5 5 | 1 1 | 41 | | 0.214479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.039180 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.039180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.198679
|
||
|
||
|
||
Printed all double excitations greater than 0.022949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2102 % / 1.0695 %
|
||
|
||
||T1||/||T2|| : 8.7831
|
||
|
||
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 | | 0.218210 |
|
||
| 1 1 | 2 2 | 15 | | 0.719174 |
|
||
| 5 5 | 1 1 | 41 | | -0.639076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.021606 |
|
||
| 1 1 1 1 | 5 2 2 2 | 18 15 | (-) 168 | 0.007549 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.006337 |
|
||
| 2 1 2 1 | 2 1 1 2 | 28 14 | (-) 392 | 0.004675 |
|
||
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.013662 |
|
||
| 2 1 2 1 | 1 2 1 2 | 27 15 | (-) 366 | -0.015273 |
|
||
| 2 1 2 1 | 3 2 1 2 | 29 15 | (-) 421 | -0.005715 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.006337 |
|
||
| 3 1 3 1 | 2 1 1 2 | 35 14 | (-) 609 | 0.004675 |
|
||
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.013662 |
|
||
| 3 1 3 1 | 1 2 1 2 | 34 15 | (-) 576 | -0.015273 |
|
||
| 3 1 3 1 | 3 2 1 2 | 36 15 | (-) 645 | -0.005715 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.020429 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | -0.014095 |
|
||
| 5 1 5 1 | 2 2 1 2 | 42 15 | (-) 876 | 0.012380 |
|
||
| 5 1 5 1 | 5 2 1 2 | 45 15 | (-) 1005 | -0.009469 |
|
||
| 5 1 5 1 | 1 5 1 2 | 41 18 | (-) 838 | 0.007079 |
|
||
| 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.011979 |
|
||
| 5 2 5 2 | 1 1 1 1 | 41 27 | (-) 847 | -0.012462 |
|
||
| 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.011979 |
|
||
| 5 3 5 3 | 1 1 1 1 | 41 34 | (-) 854 | -0.012462 |
|
||
| 5 5 5 5 | 2 1 1 1 | 42 41 | (-) 902 | -0.009887 |
|
||
| 5 5 5 5 | 5 1 1 1 | 45 41 | (-) 1031 | 0.008217 |
|
||
| 6 2 5 1 | 1 1 1 2 | 31 8 | (+) 1958 | -0.007515 |
|
||
| 6 2 5 1 | 1 1 1 2 | 31 8 | (-) 1958 | -0.006486 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.008566 |
|
||
| 6 1 5 2 | 2 1 1 1 | 32 15 | (+) 1996 | 0.005349 |
|
||
| 6 1 5 2 | 1 2 1 1 | 31 16 | (+) 1966 | -0.005979 |
|
||
| 6 1 5 2 | 1 2 1 1 | 31 16 | (-) 1966 | 0.018866 |
|
||
| 6 1 5 2 | 2 2 1 1 | 32 16 | (+) 1997 | 0.007141 |
|
||
| 6 1 5 2 | 2 2 1 1 | 32 16 | (-) 1997 | -0.009218 |
|
||
| 7 3 5 1 | 1 1 1 2 | 31 8 | (+) 2699 | -0.007515 |
|
||
| 7 3 5 1 | 1 1 1 2 | 31 8 | (-) 2699 | -0.006486 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.008566 |
|
||
| 7 1 5 3 | 2 1 1 1 | 32 18 | (+) 2740 | 0.005349 |
|
||
| 7 1 5 3 | 1 2 1 1 | 31 19 | (+) 2710 | -0.005979 |
|
||
| 7 1 5 3 | 1 2 1 1 | 31 19 | (-) 2710 | 0.018866 |
|
||
| 7 1 5 3 | 2 2 1 1 | 32 19 | (+) 2741 | 0.007141 |
|
||
| 7 1 5 3 | 2 2 1 1 | 32 19 | (-) 2741 | -0.009218 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 3378 | -0.009075 |
|
||
| 5 5 1 1 | 3 1 2 2 | 17 15 | (-) 3394 | -0.007087 |
|
||
| 5 5 1 1 | 5 1 2 2 | 19 15 | (-) 3429 | 0.006606 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | -0.009208 |
|
||
| 6 5 2 1 | 2 1 1 1 | 30 1 | (-) 3679 | 0.006154 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.004718 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.021324 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | (+) 3693 | 0.005741 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | (-) 3693 | 0.013854 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | -0.009208 |
|
||
| 7 5 3 1 | 2 1 1 1 | 38 1 | (-) 3947 | 0.006154 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.004718 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.021324 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | (+) 3961 | 0.005741 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | (-) 3961 | 0.013854 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.013344 |
|
||
| 1 5 5 1 | 4 1 1 2 | 48 15 | (-) 4386 | 0.005141 |
|
||
| 1 5 5 1 | 5 1 1 2 | 49 15 | (-) 4434 | -0.005702 |
|
||
| 1 5 5 1 | 2 2 1 2 | 46 16 | (-) 4294 | -0.008915 |
|
||
| 1 5 5 1 | 1 3 1 2 | 45 17 | (-) 4250 | -0.005751 |
|
||
| 1 5 5 1 | 2 3 1 2 | 46 17 | (-) 4295 | -0.007856 |
|
||
| 1 5 5 1 | 2 5 1 2 | 46 19 | (-) 4297 | 0.006301 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.018127 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.021818 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.008500 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | (-) 4308 | 0.013984 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.018127 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.021818 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.008500 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | (-) 4316 | 0.013984 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | 0.012870 |
|
||
| 1 1 5 5 | 4 2 1 1 | 48 46 | (-) 4417 | -0.005211 |
|
||
| 1 1 5 5 | 5 2 1 1 | 49 46 | (-) 4465 | 0.005328 |
|
||
| 5 6 2 1 | 1 1 1 1 | 17 1 | (-) 5033 | 0.006712 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.020621 |
|
||
| 5 6 2 1 | 1 2 1 2 | 17 10 | (-) 5042 | -0.009607 |
|
||
| 2 5 5 2 | 2 1 1 1 | 35 17 | (-) 5508 | -0.005644 |
|
||
| 5 7 3 1 | 1 1 1 1 | 20 1 | (-) 5907 | 0.006712 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.020621 |
|
||
| 5 7 3 1 | 1 2 1 2 | 20 10 | (-) 5916 | -0.009607 |
|
||
| 3 5 5 3 | 2 1 1 1 | 35 20 | (-) 6331 | -0.005644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198716
|
||
|
||
|
||
Printed all double excitations greater than 0.004525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9287 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2941 % / 0.7772 %
|
||
|
||
||T1||/||T2|| : 9.6097
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.676232 |
|
||
| 3 3 | 1 1 | 34 | | 0.676232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.026371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
|
||
Printed all single excitations greater than 0.198926
|
||
|
||
|
||
Printed all double excitations greater than 0.020701
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5533085701 15.0562920878
|
||
2 0.7509760463 20.4350977288
|
||
3 0.7685799244 20.9141236192
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.722545854784087
|
||
@@ 2 2 -108.524878378572680
|
||
@@ 2 3 -108.507274500478218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0754 %
|
||
|
||
Double Excitation Contribution : 8.9246 %
|
||
|
||
||T1||/||T2|| : 3.1945
|
||
|
||
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 | | 0.936543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.182551 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.061195 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.109938 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.071916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.190867
|
||
|
||
Printed all double excitations greater than 0.059748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4837 %
|
||
|
||
Double Excitation Contribution : 5.5163 %
|
||
|
||
||T1||/||T2|| : 4.1386
|
||
|
||
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 | | 0.955007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.071563 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.078251 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.081790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.194405
|
||
|
||
Printed all double excitations greater than 0.046974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9271 %
|
||
|
||
Double Excitation Contribution : 4.0729 %
|
||
|
||
||T1||/||T2|| : 4.8531
|
||
|
||
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 | | 0.970252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.071371 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.049503 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048354 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.045905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195885
|
||
|
||
Printed all double excitations greater than 0.040363
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4590383090 12.4910677920
|
||
2 0.7252419948 19.7348385667
|
||
3 0.7586526081 20.6439876017
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.816816115933719
|
||
@@ 2 2 -108.550612430051942
|
||
@@ 2 3 -108.517201816757321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5154 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2227 % / 1.2619 %
|
||
|
||
||T1||/||T2|| : 8.1461
|
||
|
||
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 | | 0.965131 |
|
||
| 6 5 | 2 1 | 32 | | -0.216068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.031641 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.028321 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.056015 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024731 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.027776 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.026245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198510
|
||
|
||
|
||
Printed all double excitations greater than 0.024369
|
||
|
||
|
||
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 : 98.6922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2952 % / 1.0126 %
|
||
|
||
||T1||/||T2|| : 8.6871
|
||
|
||
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 | | 0.563776 |
|
||
| 2 1 | 1 2 | 8 | | 0.805879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.025371 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.035886 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.033040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.198688
|
||
|
||
|
||
Printed all double excitations greater than 0.022872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2480 % / 1.2879 %
|
||
|
||
||T1||/||T2|| : 8.0069
|
||
|
||
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 | | 0.803624 |
|
||
| 2 1 | 1 2 | 8 | | -0.568774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.030484 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031881 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.025630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198458
|
||
|
||
|
||
Printed all double excitations greater than 0.024786
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5533085701 15.0562920878
|
||
2 0.7509760463 20.4350977288
|
||
3 0.7685799244 20.9141236192
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.722545854784101
|
||
@@ 3 2 -108.524878378572680
|
||
@@ 3 3 -108.507274500478204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0754 %
|
||
|
||
Double Excitation Contribution : 8.9246 %
|
||
|
||
||T1||/||T2|| : 3.1945
|
||
|
||
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 | | 0.936543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.109938 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.182551 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.061195 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.071916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.190867
|
||
|
||
Printed all double excitations greater than 0.059748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4837 %
|
||
|
||
Double Excitation Contribution : 5.5163 %
|
||
|
||
||T1||/||T2|| : 4.1386
|
||
|
||
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 | | 0.955007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.071563 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.081790 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.078251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.194405
|
||
|
||
Printed all double excitations greater than 0.046974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9271 %
|
||
|
||
Double Excitation Contribution : 4.0729 %
|
||
|
||
||T1||/||T2|| : 4.8531
|
||
|
||
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 | | 0.970252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.071371 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.049503 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048354 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.045905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195885
|
||
|
||
Printed all double excitations greater than 0.040363
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4590383090 12.4910677920
|
||
2 0.7252419948 19.7348385667
|
||
3 0.7586526081 20.6439876017
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.816816115933719
|
||
@@ 3 2 -108.550612430051942
|
||
@@ 3 3 -108.517201816757307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5154 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2227 % / 1.2619 %
|
||
|
||
||T1||/||T2|| : 8.1461
|
||
|
||
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 | | 0.965131 |
|
||
| 7 5 | 2 1 | 32 | | -0.216068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.056015 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024731 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.031641 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.027776 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.028321 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.026245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198510
|
||
|
||
|
||
Printed all double excitations greater than 0.024369
|
||
|
||
|
||
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 : 98.6922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2952 % / 1.0126 %
|
||
|
||
||T1||/||T2|| : 8.6871
|
||
|
||
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 | | 0.563776 |
|
||
| 3 1 | 1 2 | 8 | | 0.805879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.025371 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.033040 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.035886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.198688
|
||
|
||
|
||
Printed all double excitations greater than 0.022872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2480 % / 1.2879 %
|
||
|
||
||T1||/||T2|| : 8.0069
|
||
|
||
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 | | 0.803624 |
|
||
| 3 1 | 1 2 | 8 | | -0.568774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.030484 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031881 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.025630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198458
|
||
|
||
|
||
Printed all double excitations greater than 0.024786
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.8333450791 22.6764731277
|
||
2 0.8376977959 22.7949165773
|
||
3 0.9526791013 25.9237170538
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.442509345759021
|
||
@@ 4 2 -108.438156628941528
|
||
@@ 4 3 -108.323175323604431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4167 %
|
||
|
||
Double Excitation Contribution : 4.5833 %
|
||
|
||
||T1||/||T2|| : 4.5627
|
||
|
||
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 | | 0.689683 |
|
||
| 3 2 | 1 1 | 7 | | 0.689683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.015347 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011525 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011525 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.016105 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.012820 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010508 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.013554 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.021763 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.012755 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.029094 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.013221 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.013554 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.012820 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.016105 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.010508 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.016261 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | 661 | -0.022053 |
|
||
| 4 1 2 2 | 2 4 1 1 | 16 18 | 662 | -0.010195 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.008950 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | 699 | -0.010195 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.008950 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.016261 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.034122 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.021763 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.029094 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.012755 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.013221 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.034122 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.010660 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010133 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.041967 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009619 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.009804 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.040443 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.025823 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.023782 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.008671 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012064 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.008888 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.027200 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012258 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.011508 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.009799 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.025823 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.023782 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.008671 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | -0.009804 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.010660 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.012064 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.027200 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.012258 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.011508 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.009799 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.009619 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010133 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.040443 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.008888 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.041967 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.015187 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.013127 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012105 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.030341 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.014010 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.015187 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.013127 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010282 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | -0.008894 |
|
||
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | 0.008895 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.012105 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.030341 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.014010 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010282 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.008894 |
|
||
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.008895 |
|
||
| 3 2 5 5 | 1 1 1 1 | 34 34 | 4040 | -0.009540 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.012796 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.012796 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.027061 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.025262 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.031553 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.018402 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.012170 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.009102 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.042035 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.022276 |
|
||
| 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | 0.009125 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.020818 |
|
||
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.021247 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.012022 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.027061 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.025262 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.012170 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.020818 |
|
||
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.021247 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.042035 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.022276 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.009102 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.031553 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.018402 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.012022 |
|
||
| 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | 0.009125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.195363
|
||
|
||
Printed all double excitations greater than 0.008563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7745 %
|
||
|
||
Double Excitation Contribution : 4.2255 %
|
||
|
||
||T1||/||T2|| : 4.7609
|
||
|
||
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 | | -0.691012 |
|
||
| 3 2 | 1 1 | 7 | | 0.691012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 1 | 9 1 | 9 | 0.008599 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.012096 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 9 | 305 | -0.008599 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.012096 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.016820 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.011741 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010836 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.008317 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.016820 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.008317 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.010836 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023929 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.013553 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.032477 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.013358 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.016820 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.010836 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.008317 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.011741 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.016820 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.010836 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.008317 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.017210 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.017210 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.017210 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.017210 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.034535 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.008686 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.023929 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.032477 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.013553 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.013358 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.034535 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.008686 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010511 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.009079 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009516 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010511 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.036745 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009550 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010511 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.009079 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.009967 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.036745 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.024851 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.024283 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.009079 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012094 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.009132 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.027314 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.011884 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.011780 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010080 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.024851 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.024283 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.009079 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.009967 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009516 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.012094 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.027314 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.011884 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.011780 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010080 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.009550 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.010511 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.036745 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.009132 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.036745 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010080 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010080 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.014440 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.012867 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.013411 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.008923 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.033481 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.014523 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.014440 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.012867 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.009145 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010019 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.009014 |
|
||
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.009145 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.013411 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.008923 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.033481 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.014523 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010019 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.009014 |
|
||
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.009145 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.009145 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013634 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013634 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.018319 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.014697 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.030842 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.016811 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.013657 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.011649 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.009062 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.034376 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.016811 |
|
||
| 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | 0.009146 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.018319 |
|
||
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.018232 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.009837 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.018319 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | 0.014697 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.013657 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.018319 |
|
||
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.018232 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.034376 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.016811 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.011649 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.009062 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.030842 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.016811 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | -0.009837 |
|
||
| 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | -0.009146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
Printed all single excitations greater than 0.195729
|
||
|
||
Printed all double excitations greater than 0.008222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0808 %
|
||
|
||
Double Excitation Contribution : 97.9192 %
|
||
|
||
||T1||/||T2|| : 0.1458
|
||
|
||
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 | | -0.135789 |
|
||
| 8 5 | 1 1 | 21 | | 0.044487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.479294 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.810706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.028850
|
||
|
||
Printed all double excitations greater than 0.197908
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.8208203145 22.3356569454
|
||
2 0.8382923345 22.8110947944
|
||
3 0.9293392055 25.2886061810
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.455034110381177
|
||
@@ 4 2 -108.437562090384588
|
||
@@ 4 3 -108.346515219434124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8577 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1838 % / 0.9585 %
|
||
|
||
||T1||/||T2|| : 9.3027
|
||
|
||
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 | | 0.701686 |
|
||
| 3 2 | 1 1 | 7 | | 0.701686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005797 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005797 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.006787 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005144 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.004902 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.008516 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.005462 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005036 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011178 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006591 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.014967 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.006355 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.004902 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.008516 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.005462 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.005144 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.006787 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004469 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.008707 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.009131 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.008707 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004469 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.011369 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.017813 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005036 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011178 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.014967 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.006591 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.006355 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.011369 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017813 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005084 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005390 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005576 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.016437 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004316 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.004968 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005567 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016020 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.006719 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.013109 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.009964 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.012417 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.004589 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004734 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006226 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006246 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.004558 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.008930 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.014039 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.004768 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006308 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.005890 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005047 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.006719 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.013109 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.009964 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.012417 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.004589 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005567 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005084 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004734 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006226 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.008930 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.014039 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.004768 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.006308 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005890 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005047 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004316 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.004968 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005390 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005576 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.016020 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.004558 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.016437 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006246 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.008165 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.006616 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.006667 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004404 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.016187 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.007060 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.008165 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006616 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.004619 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005655 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.006667 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004404 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.016187 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.007060 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005655 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.004619 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006606 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006606 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.012632 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.008511 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.008038 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011550 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005427 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007789 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.007039 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005175 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.019196 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008577 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.005421 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.012632 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.008038 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.007789 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.008511 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.019196 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008577 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.007039 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005175 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.011550 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005427 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.198854
|
||
|
||
|
||
Printed all double excitations greater than 0.004275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1987 % / 1.1227 %
|
||
|
||
||T1||/||T2|| : 8.6415
|
||
|
||
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 | | -0.701430 |
|
||
| 3 2 | 1 1 | 7 | | 0.701430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008027 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.006039 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.006039 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007097 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005415 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007097 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005759 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.012233 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006849 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.015875 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.006898 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007097 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.005415 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007097 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004961 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.011699 |
|
||
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | -0.005469 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.004961 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | -0.005469 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.004961 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.006212 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004961 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.013313 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.018209 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.005759 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.012233 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.015875 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.006849 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.006898 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013313 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018209 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005316 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005614 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005316 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005695 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018915 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.004904 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005316 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005623 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.017711 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.006567 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.013394 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.009611 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.012247 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004646 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006168 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007265 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.008695 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.014053 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.004672 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006306 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.005995 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005117 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.006567 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.013394 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.009611 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.012247 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005623 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005614 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.004646 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.006168 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.008695 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.014053 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.004672 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.006306 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.005995 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005117 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.004904 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005316 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005695 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.017711 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.018915 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.007265 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005117 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005117 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.008038 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.006724 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.006317 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.016265 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.007359 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.008038 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006724 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.005773 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.006317 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.016265 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.007359 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005773 |
|
||
| 3 2 5 5 | 1 1 1 1 | 34 34 | (-) 4040 | 0.005241 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006802 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.006802 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.016497 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.010119 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.013439 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011320 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005885 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007020 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.005062 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005176 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.022290 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.010977 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.006367 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.016497 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.013439 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.007020 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.010119 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.022290 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.010977 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005062 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005176 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.011320 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005885 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.006367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.198674
|
||
|
||
|
||
Printed all double excitations greater than 0.004598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7633 % / 99.2300 %
|
||
|
||
||T1||/||T2|| : 0.0081
|
||
|
||
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 | | -0.005429 |
|
||
| 2 3 | 2 1 | 15 | | 0.001866 |
|
||
| 3 2 | 1 1 | 7 | | 0.005429 |
|
||
| 3 2 | 2 1 | 8 | | -0.001866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.475298 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.816267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9446
|
||
|
||
|
||
Printed all single excitations greater than 0.001627
|
||
|
||
|
||
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 0.5103575642 13.8875357634
|
||
2 0.6661621089 18.1271930920
|
||
3 0.7248099686 19.7230825346
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.765496860705611
|
||
@@ 5 2 -108.609692315966626
|
||
@@ 5 3 -108.551044456295898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6060 %
|
||
|
||
Double Excitation Contribution : 3.3940 %
|
||
|
||
||T1||/||T2|| : 5.3351
|
||
|
||
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 | | -0.680757 |
|
||
| 7 3 | 1 1 | 37 | | 0.680757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.061276 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.061276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.196577
|
||
|
||
Printed all double excitations greater than 0.036846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7540 %
|
||
|
||
Double Excitation Contribution : 4.2460 %
|
||
|
||
||T1||/||T2|| : 4.7489
|
||
|
||
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 | | 0.483193 |
|
||
| 5 1 | 1 2 | 15 | | 0.287261 |
|
||
| 6 2 | 1 1 | 29 | | 0.556477 |
|
||
| 7 3 | 1 1 | 37 | | 0.556477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.045446 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.050745 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.050745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.195708
|
||
|
||
Printed all double excitations greater than 0.041212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1571 %
|
||
|
||
Double Excitation Contribution : 5.8429 %
|
||
|
||
||T1||/||T2|| : 4.0143
|
||
|
||
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 | | -0.231092 |
|
||
| 5 1 | 1 2 | 15 | | 0.896532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.049709 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.067572 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.062710 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.080016 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.080016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9386
|
||
|
||
Printed all single excitations greater than 0.194069
|
||
|
||
Printed all double excitations greater than 0.048344
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4155540599 11.3078011828
|
||
2 0.4591150321 12.4931555364
|
||
3 0.6742890048 18.3483371789
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.860300365029460
|
||
@@ 5 2 -108.816739392739166
|
||
@@ 5 3 -108.601565420059572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1437 % / 0.4315 %
|
||
|
||
||T1||/||T2|| : 13.1474
|
||
|
||
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 | | 0.675357 |
|
||
| 7 3 | 1 1 | 37 | | 0.675357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003410 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003651 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003651 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003410 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008333 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004325 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005963 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003441 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003109 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003850 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003639 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006835 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003228 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004392 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003201 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.004749 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003760 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011323 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003205 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003172 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003850 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.003201 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.004749 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003760 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003639 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006835 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003228 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004392 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003205 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003420 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008333 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009829 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.006955 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004033 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004177 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003645 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011323 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003172 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005963 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004325 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003441 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003109 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003779 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004544 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003779 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004544 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003993 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003286 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003423 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003782 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003253 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003635 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008454 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008454 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009980 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003355 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003065 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009980 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003355 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003065 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003635 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005222 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004595 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004333 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004619 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004735 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003942 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010381 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008030 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003119 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004619 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003054 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004404 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008835 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003578 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003626 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010381 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.003626 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007461 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003942 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005268 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003993 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003286 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003423 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003782 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003253 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009980 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003355 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003635 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004619 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008454 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003065 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003635 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009980 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003355 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003065 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005222 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004595 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004333 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008454 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010381 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.003626 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003942 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004735 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007461 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003942 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008030 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.003054 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004404 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008835 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003578 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010381 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003626 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003119 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004619 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005268 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003850 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003850 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009829 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.006955 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004033 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004177 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003645 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.199424
|
||
|
||
|
||
Printed all double excitations greater than 0.003034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1063 % / 0.5033 %
|
||
|
||
||T1||/||T2|| : 12.7690
|
||
|
||
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 | | -0.681977 |
|
||
| 7 3 | 1 1 | 37 | | 0.681977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003776 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003776 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012733 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004603 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003774 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005124 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.009589 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005042 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004971 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005458 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003819 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003435 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004392 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003804 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003235 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003769 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006389 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003592 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004084 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003448 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.005952 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004097 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.011437 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003353 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003148 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003335 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003804 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.003235 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.003448 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.005952 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.004097 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003769 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006389 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003592 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004084 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003353 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004392 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003335 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006129 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003780 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012733 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003323 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.009589 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003270 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005042 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004971 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004603 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011437 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003148 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005458 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003774 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005124 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003819 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003435 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004152 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004152 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004135 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003340 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003556 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003751 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003374 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003663 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008435 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010216 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003562 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005117 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003300 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005200 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004790 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004538 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004777 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004688 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003537 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003915 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006107 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010185 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.008710 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003342 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004853 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004451 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009070 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003608 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003542 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003852 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005168 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004135 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003340 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003556 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003751 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003374 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005117 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003300 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004777 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008435 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003663 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010216 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003562 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005200 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004790 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004538 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003852 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004688 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006107 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003537 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003915 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008710 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004451 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009070 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003608 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010185 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003542 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003342 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004853 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005168 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004395 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005863 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003357 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005341 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004056 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004928 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003874 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006614 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003312 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004395 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005863 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003357 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005341 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006129 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004056 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003780 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003323 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003312 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003270 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004928 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003874 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.199389
|
||
|
||
|
||
Printed all double excitations greater than 0.003123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8315 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2187 % / 0.9497 %
|
||
|
||
||T1||/||T2|| : 9.1969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.389598 |
|
||
| 1 5 | 2 1 | 46 | | -0.237255 |
|
||
| 5 1 | 1 2 | 15 | | 0.866451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.030110 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.030110 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.022811 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.022811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198828
|
||
|
||
|
||
Printed all double excitations greater than 0.021619
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4363913270 11.8748120662
|
||
2 0.8254269756 22.4610105697
|
||
3 0.8280210624 22.5315992625
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.839463097841147
|
||
@@ 6 2 -108.450427449310226
|
||
@@ 6 3 -108.447833362504511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4901 %
|
||
|
||
Double Excitation Contribution : 5.5099 %
|
||
|
||
||T1||/||T2|| : 4.1412
|
||
|
||
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 | | 0.951833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.130227 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.082619 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.049009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.194412
|
||
|
||
Printed all double excitations greater than 0.046946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5296 %
|
||
|
||
Double Excitation Contribution : 5.4704 %
|
||
|
||
||T1||/||T2|| : 4.1570
|
||
|
||
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 | | -0.451212 |
|
||
| 5 2 | 1 1 | 17 | | 0.853317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.049595 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | -0.047520 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | -0.052408 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.062528 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.052119 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.053007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.194453
|
||
|
||
Printed all double excitations greater than 0.046778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6470 %
|
||
|
||
Double Excitation Contribution : 6.3530 %
|
||
|
||
||T1||/||T2|| : 3.8394
|
||
|
||
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 | | 0.903878 |
|
||
| 5 2 | 1 1 | 17 | | 0.312660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.091179 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.084335 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.051630 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.053514 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.051178 |
|
||
| 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.052536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.193543
|
||
|
||
Printed all double excitations greater than 0.050410
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3832130611 10.4277578394
|
||
2 0.8041577659 21.8822459331
|
||
3 0.8245780731 22.4379107594
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.892641363804387
|
||
@@ 6 2 -108.471696658996393
|
||
@@ 6 3 -108.451276351743999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2274 % / 0.9518 %
|
||
|
||
||T1||/||T2|| : 9.1543
|
||
|
||
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 | | 0.967845 |
|
||
| 6 1 | 2 2 | 10 | | -0.216013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.026642 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.045958 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.025293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.198817
|
||
|
||
|
||
Printed all double excitations greater than 0.021718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2344 % / 1.1800 %
|
||
|
||
||T1||/||T2|| : 8.3488
|
||
|
||
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 | | 0.678998 |
|
||
| 5 2 | 1 1 | 17 | | 0.679719 |
|
||
| 6 1 | 2 2 | 10 | | 0.206270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.031091 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.034135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198581
|
||
|
||
|
||
Printed all double excitations greater than 0.023786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0923 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2426 % / 1.6651 %
|
||
|
||
||T1||/||T2|| : 7.1708
|
||
|
||
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 | | -0.672709 |
|
||
| 5 2 | 1 1 | 17 | | 0.713328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | -0.034845 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | -0.030213 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | -0.033130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198083
|
||
|
||
|
||
Printed all double excitations greater than 0.027624
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4363913270 11.8748120662
|
||
2 0.8254269756 22.4610105697
|
||
3 0.8280210624 22.5315992625
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.839463097841147
|
||
@@ 7 2 -108.450427449310212
|
||
@@ 7 3 -108.447833362504525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4901 %
|
||
|
||
Double Excitation Contribution : 5.5099 %
|
||
|
||
||T1||/||T2|| : 4.1412
|
||
|
||
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 | | 0.951833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.082619 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.049009 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.130227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.194412
|
||
|
||
Printed all double excitations greater than 0.046946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5296 %
|
||
|
||
Double Excitation Contribution : 5.4704 %
|
||
|
||
||T1||/||T2|| : 4.1570
|
||
|
||
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 | | -0.451212 |
|
||
| 5 3 | 1 1 | 20 | | 0.853317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.049595 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | -0.052408 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | -0.047520 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.052119 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.053007 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.062528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.194453
|
||
|
||
Printed all double excitations greater than 0.046778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6470 %
|
||
|
||
Double Excitation Contribution : 6.3530 %
|
||
|
||
||T1||/||T2|| : 3.8394
|
||
|
||
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 | | 0.903878 |
|
||
| 5 3 | 1 1 | 20 | | 0.312660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.084335 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.051630 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.091179 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.053514 |
|
||
| 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.052536 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.051178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.193543
|
||
|
||
Printed all double excitations greater than 0.050410
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3832130611 10.4277578394
|
||
2 0.8041577659 21.8822459331
|
||
3 0.8245780731 22.4379107594
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.892641363804387
|
||
@@ 7 2 -108.471696658996393
|
||
@@ 7 3 -108.451276351743999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2274 % / 0.9518 %
|
||
|
||
||T1||/||T2|| : 9.1543
|
||
|
||
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 | | 0.967845 |
|
||
| 7 1 | 2 2 | 10 | | -0.216013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.025293 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.045958 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.026642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.198817
|
||
|
||
|
||
Printed all double excitations greater than 0.021718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2344 % / 1.1800 %
|
||
|
||
||T1||/||T2|| : 8.3488
|
||
|
||
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 | | 0.678998 |
|
||
| 5 3 | 1 1 | 20 | | 0.679719 |
|
||
| 7 1 | 2 2 | 10 | | 0.206270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.034135 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.031091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198581
|
||
|
||
|
||
Printed all double excitations greater than 0.023786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0923 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2426 % / 1.6651 %
|
||
|
||
||T1||/||T2|| : 7.1708
|
||
|
||
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 | | -0.672709 |
|
||
| 5 3 | 1 1 | 20 | | 0.713328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | -0.030213 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | -0.034845 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | -0.033130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198083
|
||
|
||
|
||
Printed all double excitations greater than 0.027624
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4971512729 13.5281742973
|
||
2 0.5103577120 13.8875397867
|
||
3 1.0426713024 28.3725294131
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.778703151991408
|
||
@@ 8 2 -108.765496712852794
|
||
@@ 8 3 -108.233183122533632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6228 %
|
||
|
||
Double Excitation Contribution : 2.3772 %
|
||
|
||
||T1||/||T2|| : 6.4083
|
||
|
||
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 | | -0.681230 |
|
||
| 7 2 | 1 1 | 7 | | 0.681230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011506 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.010846 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.012573 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013113 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009645 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007414 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020187 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009645 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007414 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013322 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.011758 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007698 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.008519 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009722 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.008519 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009722 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.011758 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007698 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008053 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011506 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.010846 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020187 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009645 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.012573 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013113 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009645 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013322 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008053 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008196 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006885 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007242 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007219 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006735 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020143 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007071 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.006776 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.017022 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.006176 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.020143 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.007071 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.006776 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009965 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.009733 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009064 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017022 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.021062 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.007246 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012143 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012143 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007949 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.021062 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.007246 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007949 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011111 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008196 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006885 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007242 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007219 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006735 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.006776 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.017022 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017022 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.006176 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.020143 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.007071 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020143 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007071 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009965 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.009733 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.006776 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009064 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012143 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007949 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012143 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.021062 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.007246 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.021062 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.007246 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007949 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011111 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.011506 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.014932 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017771 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009645 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.006248 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.012106 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.012933 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.007257 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010696 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009645 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006303 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.015344 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010846 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.008376 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008461 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.010255 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013322 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.012710 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008202 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006775 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011017 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.007369 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006454 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006808 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.011506 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.007257 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010696 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009645 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.012933 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010846 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.014932 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017771 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009645 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.006248 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008461 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.008376 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.010255 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013322 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.012710 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008202 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006775 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011017 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.007369 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006808 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.015344 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.012106 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006303 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.197609
|
||
|
||
Printed all double excitations greater than 0.006167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6061 %
|
||
|
||
Double Excitation Contribution : 3.3939 %
|
||
|
||
||T1||/||T2|| : 5.3352
|
||
|
||
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 | | 0.680754 |
|
||
| 7 2 | 1 1 | 7 | | 0.680755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.061272 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.061272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.196577
|
||
|
||
Printed all double excitations greater than 0.036845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1819 %
|
||
|
||
Double Excitation Contribution : 7.8181 %
|
||
|
||
||T1||/||T2|| : 3.4338
|
||
|
||
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 | | 0.664103 |
|
||
| 7 2 | 2 1 | 8 | | 0.664583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.065549 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.065584 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.061314 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.070708 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.070670 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.061275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.192023
|
||
|
||
Printed all double excitations greater than 0.055922
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4591157573 12.4931752683
|
||
2 0.4918914138 13.3850462506
|
||
3 0.9739306950 26.5020023350
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.816738667604639
|
||
@@ 8 2 -108.783963011083443
|
||
@@ 8 3 -108.301923729905695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1063 % / 0.5033 %
|
||
|
||
||T1||/||T2|| : 12.7695
|
||
|
||
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 | | 0.681973 |
|
||
| 7 2 | 1 1 | 7 | | 0.681973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003803 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003788 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006177 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003776 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.006316 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007933 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003776 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003724 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005508 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004466 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005508 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003270 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004466 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003724 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004153 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003803 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006131 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.006316 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003780 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007933 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003324 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003788 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006177 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004153 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004134 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003339 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003556 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003750 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003373 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010217 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003562 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003664 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004772 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005116 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003300 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005199 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004789 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004539 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008434 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008707 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003340 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004851 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004688 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010185 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003543 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.006107 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003852 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003874 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004450 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009070 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003608 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003536 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003915 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005168 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004134 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003339 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003556 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003750 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003373 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008434 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005116 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003300 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010217 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003562 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005199 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004789 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003664 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004539 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004772 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004688 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.006107 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003536 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008707 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004450 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009070 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003608 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003852 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003874 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010185 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003543 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003915 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003340 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004851 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005168 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004395 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.005863 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.003235 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009170 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006378 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003453 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.003449 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.005948 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.003595 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004979 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004927 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007391 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003358 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005342 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.004097 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003770 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005124 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006615 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.003768 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006390 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003591 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004084 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003353 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005459 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003819 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003232 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003435 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004395 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.005863 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.003235 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006131 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.003595 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003780 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004979 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003324 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004927 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.003449 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.005948 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003358 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005342 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009170 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006378 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003770 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.004097 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005124 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006615 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.003768 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006390 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003591 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004084 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003353 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005459 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003819 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003435 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007391 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003270 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003453 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.199390
|
||
|
||
|
||
Printed all double excitations greater than 0.003123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1315 % / 0.8585 %
|
||
|
||
||T1||/||T2|| : 10.0007
|
||
|
||
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 | | 0.685657 |
|
||
| 7 2 | 1 1 | 7 | | -0.685658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.031104 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.031104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.199008
|
||
|
||
|
||
Printed all double excitations greater than 0.019899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.0288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7177 % / 93.2535 %
|
||
|
||
||T1||/||T2|| : 0.2533
|
||
|
||
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 | | 0.191320 |
|
||
| 8 1 | 1 2 | 4 | | -0.139279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.652216 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.652201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
|
||
Printed all single excitations greater than 0.049107
|
||
|
||
|
||
Printed all double excitations greater than 0.193877
|
||
|
||
|
||
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 : -109.2758544248877257
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2904773468446535
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2899400896088480
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2903183106390514
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2903328872009041
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2903339583727700
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2903349796239354
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2903354222351169
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2903354680295536
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2903354781856535
|
||
Iter. 10: Coupled cluster CC3 energy : -109.2903354816114785
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.290335481611
|
||
Final 2-norm of the CC vector function: 9.26693913D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9270792055
|
||
|
||
Total RSTAR energy: -109.2758544249
|
||
|
||
Total CC3 energy: -109.2903354816
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.828474
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6962342305 18.9454971467
|
||
2 0.7760469713 21.1173123021
|
||
3 0.8235498008 22.4099300468
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.594101251096433
|
||
@@ 1 2 -108.514288510273644
|
||
@@ 1 3 -108.466785680768297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4737 %
|
||
|
||
Double Excitation Contribution : 7.5263 %
|
||
|
||
||T1||/||T2|| : 3.5052
|
||
|
||
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 | | 0.948967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063396 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.056733 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.056733 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.104018 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.104018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.192326
|
||
|
||
Printed all double excitations greater than 0.054868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5533 %
|
||
|
||
Double Excitation Contribution : 6.4467 %
|
||
|
||
||T1||/||T2|| : 3.8094
|
||
|
||
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 | | 0.624979 |
|
||
| 2 2 | 1 1 | 27 | | 0.310347 |
|
||
| 3 3 | 1 1 | 34 | | 0.310347 |
|
||
| 5 5 | 1 1 | 41 | | -0.585200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.065661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.193446
|
||
|
||
Printed all double excitations greater than 0.050781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9357 %
|
||
|
||
Double Excitation Contribution : 13.0643 %
|
||
|
||
||T1||/||T2|| : 2.5796
|
||
|
||
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 | | 0.636393 |
|
||
| 5 5 | 1 1 | 41 | | 0.676538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.123150 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.123150 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.093738 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.093738 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.079516 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.079516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.186479
|
||
|
||
Printed all double excitations greater than 0.072289
|
||
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= 0.823550
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.696230 18.945393
|
||
2 0.776051 21.117421
|
||
3 0.823559 22.410172
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.466776777060602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4741 %
|
||
|
||
Double Excitation Contribution : 7.5259 %
|
||
|
||
||T1||/||T2|| : 3.5053
|
||
|
||
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 | | 0.948966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063394 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.056732 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.056732 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.104015 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.104015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.192327
|
||
|
||
Printed all double excitations greater than 0.054867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5535 %
|
||
|
||
Double Excitation Contribution : 6.4465 %
|
||
|
||
||T1||/||T2|| : 3.8095
|
||
|
||
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 | | 0.625008 |
|
||
| 2 2 | 1 1 | 27 | | 0.310349 |
|
||
| 3 3 | 1 1 | 34 | | 0.310349 |
|
||
| 5 5 | 1 1 | 41 | | -0.585165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.065661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.193446
|
||
|
||
Printed all double excitations greater than 0.050780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9423 %
|
||
|
||
Double Excitation Contribution : 13.0577 %
|
||
|
||
||T1||/||T2|| : 2.5804
|
||
|
||
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 | | 0.636391 |
|
||
| 5 5 | 1 1 | 41 | | 0.676588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.123107 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.123107 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.093705 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.093705 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.079496 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.079496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.186486
|
||
|
||
Printed all double excitations greater than 0.072271
|
||
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= 0.776051
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.696267 18.946380
|
||
2 0.776116 21.119188
|
||
|
||
Converged root to diff. -0.000065 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.514219593588834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5099 %
|
||
|
||
Double Excitation Contribution : 7.4901 %
|
||
|
||
||T1||/||T2|| : 3.5144
|
||
|
||
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 | | 0.949158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063130 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.056575 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.056575 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.103687 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.103687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.192364
|
||
|
||
Printed all double excitations greater than 0.054736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5772 %
|
||
|
||
Double Excitation Contribution : 6.4228 %
|
||
|
||
||T1||/||T2|| : 3.8170
|
||
|
||
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 | | 0.625164 |
|
||
| 2 2 | 1 1 | 27 | | 0.310195 |
|
||
| 3 3 | 1 1 | 34 | | 0.310195 |
|
||
| 5 5 | 1 1 | 41 | | -0.585313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.065564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.193471
|
||
|
||
Printed all double excitations greater than 0.050687
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.696267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.696321 18.947860
|
||
|
||
Converged root to diff. -0.000054 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.594014413725958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5654 %
|
||
|
||
Double Excitation Contribution : 7.4346 %
|
||
|
||
||T1||/||T2|| : 3.5285
|
||
|
||
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 | | 0.949455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.062767 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.056324 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.056324 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.103211 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.103211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.192422
|
||
|
||
Printed all double excitations greater than 0.054533
|
||
|
||
--------------------------
|
||
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= 0.803642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6401523174 17.4194306603
|
||
2 0.7322178297 19.9246606885
|
||
3 0.7985713829 21.7302327190
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.650183164261293
|
||
@@ 1 2 -108.558117651942524
|
||
@@ 1 3 -108.491764098716871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4108 % / 1.2531 %
|
||
|
||
||T1||/||T2|| : 7.6876
|
||
|
||
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 | | 0.940386 |
|
||
| 5 5 | 1 1 | 41 | | 0.218774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045229 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.198329
|
||
|
||
|
||
Printed all double excitations greater than 0.025798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3916 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2583 % / 1.3501 %
|
||
|
||
||T1||/||T2|| : 7.8214
|
||
|
||
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 | | 0.217097 |
|
||
| 1 1 | 2 2 | 15 | | 0.717371 |
|
||
| 5 5 | 1 1 | 41 | | -0.638478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.025446 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.025446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198385
|
||
|
||
|
||
Printed all double excitations greater than 0.025364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3691 % / 0.9655 %
|
||
|
||
||T1||/||T2|| : 8.5981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.679964 |
|
||
| 3 3 | 1 1 | 34 | | 0.679964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.030735 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.024191 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.024191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.198661
|
||
|
||
|
||
Printed all double excitations greater than 0.023105
|
||
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= 0.798571
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.640145 17.419230
|
||
2 0.732212 19.924514
|
||
3 0.798576 21.730353
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.491759682763202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4108 % / 1.2532 %
|
||
|
||
||T1||/||T2|| : 7.6875
|
||
|
||
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 | | 0.940403 |
|
||
| 5 5 | 1 1 | 41 | | 0.218732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045231 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.198329
|
||
|
||
|
||
Printed all double excitations greater than 0.025799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3917 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2583 % / 1.3500 %
|
||
|
||
||T1||/||T2|| : 7.8216
|
||
|
||
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 | | 0.217034 |
|
||
| 1 1 | 2 2 | 15 | | 0.717375 |
|
||
| 5 5 | 1 1 | 41 | | -0.638493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.025446 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.025446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198385
|
||
|
||
|
||
Printed all double excitations greater than 0.025364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3691 % / 0.9655 %
|
||
|
||
||T1||/||T2|| : 8.5981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.679964 |
|
||
| 3 3 | 1 1 | 34 | | 0.679964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.030735 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.024191 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.024191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.198661
|
||
|
||
|
||
Printed all double excitations greater than 0.023105
|
||
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= 0.732212
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.640198 17.420676
|
||
2 0.732263 19.925881
|
||
|
||
Converged root to diff. -0.000050 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.558072804585578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3442 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4086 % / 1.2472 %
|
||
|
||
||T1||/||T2|| : 7.7067
|
||
|
||
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 | | 0.940526 |
|
||
| 5 5 | 1 1 | 41 | | 0.218509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045087 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.198337
|
||
|
||
|
||
Printed all double excitations greater than 0.025736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2570 % / 1.3431 %
|
||
|
||
||T1||/||T2|| : 7.8420
|
||
|
||
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 | | 0.216924 |
|
||
| 1 1 | 2 2 | 15 | | 0.717369 |
|
||
| 5 5 | 1 1 | 41 | | -0.638598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.025347 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.025347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198393
|
||
|
||
|
||
Printed all double excitations greater than 0.025299
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.640198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.640267 17.422544
|
||
|
||
Converged root to diff. -0.000069 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.650068758791988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3553 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4059 % / 1.2389 %
|
||
|
||
||T1||/||T2|| : 7.7331
|
||
|
||
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 | | 0.940638 |
|
||
| 5 5 | 1 1 | 41 | | 0.218324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.044883 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.044883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.198348
|
||
|
||
|
||
Printed all double excitations greater than 0.025649
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.768580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5493253504 14.9479031668
|
||
2 0.7481382758 20.3578780648
|
||
3 0.7613430555 20.7171983992
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.741010131181014
|
||
@@ 2 2 -108.542197205816905
|
||
@@ 2 3 -108.528992426095257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5983 %
|
||
|
||
Double Excitation Contribution : 12.4017 %
|
||
|
||
||T1||/||T2|| : 2.6577
|
||
|
||
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 | | 0.917868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.224702 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.070487 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.136343 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.092662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.187188
|
||
|
||
Printed all double excitations greater than 0.070432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7166 %
|
||
|
||
Double Excitation Contribution : 7.2834 %
|
||
|
||
||T1||/||T2|| : 3.5679
|
||
|
||
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 | | 0.952813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.083992 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.092067 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.096679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.192579
|
||
|
||
Printed all double excitations greater than 0.053976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9500 %
|
||
|
||
Double Excitation Contribution : 5.0500 %
|
||
|
||
||T1||/||T2|| : 4.3361
|
||
|
||
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 | | 0.966283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081515 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058008 |
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | 1647 | -0.046671 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057175 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.055282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.194885
|
||
|
||
Printed all double excitations greater than 0.044945
|
||
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= 0.761343
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549341 14.948318
|
||
2 0.748144 20.358032
|
||
3 0.761360 20.717663
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.528975347516777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6050 %
|
||
|
||
Double Excitation Contribution : 12.3950 %
|
||
|
||
||T1||/||T2|| : 2.6585
|
||
|
||
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 | | 0.917906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.224633 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.070475 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.136293 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.092639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.187195
|
||
|
||
Printed all double excitations greater than 0.070413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7207 %
|
||
|
||
Double Excitation Contribution : 7.2793 %
|
||
|
||
||T1||/||T2|| : 3.5690
|
||
|
||
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 | | 0.952811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.083956 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.092029 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.096645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.192583
|
||
|
||
Printed all double excitations greater than 0.053960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9498 %
|
||
|
||
Double Excitation Contribution : 5.0502 %
|
||
|
||
||T1||/||T2|| : 4.3360
|
||
|
||
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 | | 0.966261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081512 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058007 |
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | 1647 | -0.046678 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057180 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.055279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.194884
|
||
|
||
Printed all double excitations greater than 0.044945
|
||
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= 0.748144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549362 14.948896
|
||
2 0.748153 20.358284
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.542182277927466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6236 %
|
||
|
||
Double Excitation Contribution : 12.3764 %
|
||
|
||
||T1||/||T2|| : 2.6608
|
||
|
||
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 | | 0.918010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.224415 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.070447 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.136142 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.092547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.187215
|
||
|
||
Printed all double excitations greater than 0.070360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7294 %
|
||
|
||
Double Excitation Contribution : 7.2706 %
|
||
|
||
||T1||/||T2|| : 3.5713
|
||
|
||
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 | | 0.952858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.083892 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.091965 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.096579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.192592
|
||
|
||
Printed all double excitations greater than 0.053928
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.549362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549708 14.958310
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.549708
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549707 14.958297
|
||
|
||
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 -108.740628148302164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8628 %
|
||
|
||
Double Excitation Contribution : 12.1372 %
|
||
|
||
||T1||/||T2|| : 2.6906
|
||
|
||
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 | | 0.919338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.221655 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.070018 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.134362 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.091257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.187470
|
||
|
||
Printed all double excitations greater than 0.069677
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.758653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4582463527 12.4695175655
|
||
2 0.7222331257 19.6529630730
|
||
3 0.7533173943 20.4988090470
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.832089128935024
|
||
@@ 2 2 -108.568102355894396
|
||
@@ 2 3 -108.537018087359954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2798 % / 1.6532 %
|
||
|
||
||T1||/||T2|| : 7.1227
|
||
|
||
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 | | 0.962694 |
|
||
| 6 5 | 2 1 | 32 | | -0.216748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.036564 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.034152 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.069208 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028612 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032060 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.033539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198058
|
||
|
||
|
||
Printed all double excitations greater than 0.027806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3727 % / 1.2758 %
|
||
|
||
||T1||/||T2|| : 7.7241
|
||
|
||
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 | | 0.612242 |
|
||
| 2 1 | 1 2 | 8 | | 0.767411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.028732 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.027031 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.040134 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.036584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198345
|
||
|
||
|
||
Printed all double excitations greater than 0.025679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9210 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3202 % / 1.7588 %
|
||
|
||
||T1||/||T2|| : 6.8630
|
||
|
||
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 | | 0.778695 |
|
||
| 2 1 | 1 2 | 8 | | -0.598192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.035707 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.039232 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.029458 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.031621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.197910
|
||
|
||
|
||
Printed all double excitations greater than 0.028837
|
||
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= 0.753317
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.458240 12.469348
|
||
2 0.722228 19.652826
|
||
3 0.753317 20.498786
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.537018921208656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2798 % / 1.6532 %
|
||
|
||
||T1||/||T2|| : 7.1227
|
||
|
||
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 | | 0.962694 |
|
||
| 6 5 | 2 1 | 32 | | -0.216747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.036564 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.034152 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.069208 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028612 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032060 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.033539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198058
|
||
|
||
|
||
Printed all double excitations greater than 0.027806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3727 % / 1.2761 %
|
||
|
||
||T1||/||T2|| : 7.7235
|
||
|
||
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 | | 0.612023 |
|
||
| 2 1 | 1 2 | 8 | | 0.767584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.028733 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.027026 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.040141 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.036593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198344
|
||
|
||
|
||
Printed all double excitations greater than 0.025681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9213 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3202 % / 1.7586 %
|
||
|
||
||T1||/||T2|| : 6.8634
|
||
|
||
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 | | 0.778829 |
|
||
| 2 1 | 1 2 | 8 | | -0.598019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.035705 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.039231 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.029454 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.031613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.197910
|
||
|
||
|
||
Printed all double excitations greater than 0.028836
|
||
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= 0.722228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.458278 12.470386
|
||
2 0.722276 19.654122
|
||
|
||
Converged root to diff. -0.000048 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.568059752671118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2790 % / 1.6486 %
|
||
|
||
||T1||/||T2|| : 7.1329
|
||
|
||
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 | | 0.962729 |
|
||
| 6 5 | 2 1 | 32 | | -0.216716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.036490 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.034062 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.069057 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028583 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032004 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.033480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198063
|
||
|
||
|
||
Printed all double excitations greater than 0.027767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3716 % / 1.2722 %
|
||
|
||
||T1||/||T2|| : 7.7354
|
||
|
||
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 | | 0.611907 |
|
||
| 2 1 | 1 2 | 8 | | 0.767714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.028678 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.026959 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.040064 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.036519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198349
|
||
|
||
|
||
Printed all double excitations greater than 0.025642
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.458278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.458531 12.477255
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.458531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.458531 12.477261
|
||
|
||
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 -108.831804546461825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2745 % / 1.6157 %
|
||
|
||
||T1||/||T2|| : 7.2045
|
||
|
||
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 | | 0.962971 |
|
||
| 6 5 | 2 1 | 32 | | -0.216467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.036041 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.033591 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.067991 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028343 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031617 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.032920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198101
|
||
|
||
|
||
Printed all double excitations greater than 0.027497
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.768580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5493253504 14.9479031668
|
||
2 0.7481382758 20.3578780648
|
||
3 0.7613430555 20.7171983992
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.741010131181014
|
||
@@ 3 2 -108.542197205816905
|
||
@@ 3 3 -108.528992426095257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5983 %
|
||
|
||
Double Excitation Contribution : 12.4017 %
|
||
|
||
||T1||/||T2|| : 2.6577
|
||
|
||
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 | | 0.917868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.136343 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.224702 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.070487 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.092662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.187188
|
||
|
||
Printed all double excitations greater than 0.070432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7166 %
|
||
|
||
Double Excitation Contribution : 7.2834 %
|
||
|
||
||T1||/||T2|| : 3.5679
|
||
|
||
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 | | 0.952813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.083992 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.096679 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.092067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.192579
|
||
|
||
Printed all double excitations greater than 0.053976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9500 %
|
||
|
||
Double Excitation Contribution : 5.0500 %
|
||
|
||
||T1||/||T2|| : 4.3361
|
||
|
||
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 | | 0.966283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081515 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058008 |
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | 1654 | -0.046671 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057175 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.055282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.194885
|
||
|
||
Printed all double excitations greater than 0.044945
|
||
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= 0.761343
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549341 14.948318
|
||
2 0.748144 20.358032
|
||
3 0.761360 20.717663
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.528975347516777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6050 %
|
||
|
||
Double Excitation Contribution : 12.3950 %
|
||
|
||
||T1||/||T2|| : 2.6585
|
||
|
||
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 | | 0.917906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.136293 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.224633 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.070475 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.092639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.187195
|
||
|
||
Printed all double excitations greater than 0.070413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7207 %
|
||
|
||
Double Excitation Contribution : 7.2793 %
|
||
|
||
||T1||/||T2|| : 3.5690
|
||
|
||
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 | | 0.952811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.083956 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.096645 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.092029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.192583
|
||
|
||
Printed all double excitations greater than 0.053960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9498 %
|
||
|
||
Double Excitation Contribution : 5.0502 %
|
||
|
||
||T1||/||T2|| : 4.3360
|
||
|
||
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 | | 0.966261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081512 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058007 |
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | 1654 | -0.046678 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057180 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.055279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.194884
|
||
|
||
Printed all double excitations greater than 0.044945
|
||
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= 0.748144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549362 14.948896
|
||
2 0.748153 20.358284
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.542182277927481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6236 %
|
||
|
||
Double Excitation Contribution : 12.3764 %
|
||
|
||
||T1||/||T2|| : 2.6608
|
||
|
||
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 | | 0.918010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.136142 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.224415 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.070447 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.092547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.187215
|
||
|
||
Printed all double excitations greater than 0.070360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7294 %
|
||
|
||
Double Excitation Contribution : 7.2706 %
|
||
|
||
||T1||/||T2|| : 3.5713
|
||
|
||
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 | | 0.952858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.083892 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.096579 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.091965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.192592
|
||
|
||
Printed all double excitations greater than 0.053928
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.549362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549708 14.958310
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.549708
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549707 14.958297
|
||
|
||
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 -108.740628148302164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8628 %
|
||
|
||
Double Excitation Contribution : 12.1372 %
|
||
|
||
||T1||/||T2|| : 2.6906
|
||
|
||
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 | | 0.919338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.134362 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.221655 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.070018 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.091257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.187470
|
||
|
||
Printed all double excitations greater than 0.069677
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.758653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4582463527 12.4695175655
|
||
2 0.7222331257 19.6529630730
|
||
3 0.7533173943 20.4988090470
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.832089128935024
|
||
@@ 3 2 -108.568102355894410
|
||
@@ 3 3 -108.537018087359954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2798 % / 1.6532 %
|
||
|
||
||T1||/||T2|| : 7.1227
|
||
|
||
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 | | 0.962694 |
|
||
| 7 5 | 2 1 | 32 | | -0.216748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.069208 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028612 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.036564 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032060 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.034152 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.033539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198058
|
||
|
||
|
||
Printed all double excitations greater than 0.027806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3727 % / 1.2758 %
|
||
|
||
||T1||/||T2|| : 7.7241
|
||
|
||
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 | | 0.612242 |
|
||
| 3 1 | 1 2 | 8 | | 0.767411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.028732 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.027031 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.036584 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.040134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198345
|
||
|
||
|
||
Printed all double excitations greater than 0.025679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9210 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3202 % / 1.7588 %
|
||
|
||
||T1||/||T2|| : 6.8630
|
||
|
||
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 | | 0.778695 |
|
||
| 3 1 | 1 2 | 8 | | -0.598192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.035707 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.039232 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.029458 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.031621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.197910
|
||
|
||
|
||
Printed all double excitations greater than 0.028837
|
||
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= 0.753317
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.458240 12.469348
|
||
2 0.722228 19.652826
|
||
3 0.753317 20.498786
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.537018921208656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2798 % / 1.6532 %
|
||
|
||
||T1||/||T2|| : 7.1227
|
||
|
||
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 | | 0.962694 |
|
||
| 7 5 | 2 1 | 32 | | -0.216747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.069208 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028612 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.036564 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032060 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.034152 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.033539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198058
|
||
|
||
|
||
Printed all double excitations greater than 0.027806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3727 % / 1.2761 %
|
||
|
||
||T1||/||T2|| : 7.7235
|
||
|
||
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 | | 0.612023 |
|
||
| 3 1 | 1 2 | 8 | | 0.767584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.028733 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.027026 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.036593 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.040141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198344
|
||
|
||
|
||
Printed all double excitations greater than 0.025681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9213 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3202 % / 1.7586 %
|
||
|
||
||T1||/||T2|| : 6.8634
|
||
|
||
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 | | 0.778829 |
|
||
| 3 1 | 1 2 | 8 | | -0.598019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.035705 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.039231 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.029454 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.031613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.197910
|
||
|
||
|
||
Printed all double excitations greater than 0.028836
|
||
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= 0.722228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.458278 12.470386
|
||
2 0.722276 19.654122
|
||
|
||
Converged root to diff. -0.000048 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.568059752671118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2790 % / 1.6486 %
|
||
|
||
||T1||/||T2|| : 7.1329
|
||
|
||
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 | | 0.962729 |
|
||
| 7 5 | 2 1 | 32 | | -0.216716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.069057 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028583 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.036490 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032004 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.034062 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.033480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198063
|
||
|
||
|
||
Printed all double excitations greater than 0.027767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3716 % / 1.2722 %
|
||
|
||
||T1||/||T2|| : 7.7354
|
||
|
||
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 | | 0.611907 |
|
||
| 3 1 | 1 2 | 8 | | 0.767714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.028678 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.026959 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.036519 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.040064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198349
|
||
|
||
|
||
Printed all double excitations greater than 0.025642
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.458278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.458531 12.477255
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.458531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.458531 12.477261
|
||
|
||
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 -108.831804546461825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2745 % / 1.6157 %
|
||
|
||
||T1||/||T2|| : 7.2045
|
||
|
||
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 | | 0.962971 |
|
||
| 7 5 | 2 1 | 32 | | -0.216467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.067991 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028343 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.036041 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031617 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.033591 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.032920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198101
|
||
|
||
|
||
Printed all double excitations greater than 0.027497
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.952679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8266142999 22.4933193074
|
||
2 0.8308739597 22.6092305473
|
||
3 0.8476904386 23.0668302154
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.463721181733035
|
||
@@ 4 2 -108.459461521917547
|
||
@@ 4 3 -108.442645043027071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9867 %
|
||
|
||
Double Excitation Contribution : 6.0133 %
|
||
|
||
||T1||/||T2|| : 3.9535
|
||
|
||
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 | | 0.684484 |
|
||
| 3 2 | 1 1 | 7 | | 0.684484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.015566 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011482 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011482 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017125 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.014644 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010946 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.014184 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023538 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.013546 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.034366 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.015063 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.014184 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.014644 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017125 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.010946 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.017321 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | 661 | -0.025890 |
|
||
| 4 1 2 2 | 2 4 1 1 | 16 18 | 662 | -0.011441 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | 699 | -0.011441 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.017321 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.041872 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.010077 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.023538 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.034366 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.013546 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.015063 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.041872 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010077 |
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.012912 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.010783 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010695 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.046845 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009811 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.045896 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.028750 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027339 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012465 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.009895 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030200 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012905 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012421 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010316 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.028750 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.027339 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.010783 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.012465 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.030200 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.012905 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.012421 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.010316 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.009811 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010695 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.045896 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.009895 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.046845 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.046587 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.013640 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.013640 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.018330 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014509 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012926 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.035945 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.016043 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.018330 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.014509 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010718 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.012926 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.035945 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.016043 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010718 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.012724 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.012724 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.035993 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.028276 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035375 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.018892 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.014480 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010583 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.047609 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.023286 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.028457 |
|
||
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.023491 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.012837 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.035993 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.028276 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.014480 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.028457 |
|
||
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.023491 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.047609 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.023286 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.010583 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.035375 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.018892 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.012837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.193893
|
||
|
||
Printed all double excitations greater than 0.009809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5650 %
|
||
|
||
Double Excitation Contribution : 5.4350 %
|
||
|
||
||T1||/||T2|| : 4.1713
|
||
|
||
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 | | -0.686653 |
|
||
| 3 2 | 1 1 | 7 | | 0.686653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.012022 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.012022 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017737 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.013553 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.011212 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017737 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.011212 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.025756 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.014322 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.039329 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.015741 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017737 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.011212 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.013553 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.017737 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.011212 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.018312 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.018312 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.018312 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.018312 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.042296 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.010342 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.025756 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.039329 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.014322 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.015741 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.042296 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010342 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.011062 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.009693 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009786 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.011062 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.042105 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009783 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.011062 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.009693 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.009721 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.042105 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.027908 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027827 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.009693 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012538 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.010144 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030396 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012587 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012724 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010595 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.027908 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.027827 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.009693 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.009721 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009786 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.012538 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.030396 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.012587 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.012724 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010595 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.009783 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.011062 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.042105 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.010144 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.042105 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010595 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010595 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.017501 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014286 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.014298 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009388 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.041219 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.017213 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.017501 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.014286 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.009498 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010483 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.009511 |
|
||
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.009498 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.014298 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009388 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.041219 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.017213 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010483 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.009511 |
|
||
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.009498 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.009498 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013561 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013561 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.027166 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.017178 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035146 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.017818 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.016892 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.012537 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010486 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.040053 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.017818 |
|
||
| 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | 0.009722 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.027166 |
|
||
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.022085 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.010677 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.027166 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | 0.017178 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.016892 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.027166 |
|
||
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.022085 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.040053 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.017818 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.012537 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.010486 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.035146 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.017818 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | -0.010677 |
|
||
| 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | -0.009722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.194489
|
||
|
||
Printed all double excitations greater than 0.009325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1820 %
|
||
|
||
Double Excitation Contribution : 98.8180 %
|
||
|
||
||T1||/||T2|| : 0.1094
|
||
|
||
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 | | 0.034100 |
|
||
| 3 2 | 1 1 | 7 | | 0.034100 |
|
||
| 4 1 | 1 2 | 4 | | -0.090008 |
|
||
| 8 5 | 1 1 | 21 | | 0.033771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.430011 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.842207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.021744
|
||
|
||
Printed all double excitations greater than 0.198815
|
||
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= 0.847690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.826918 22.501590
|
||
2 0.831182 22.617600
|
||
3 0.850842 23.152582
|
||
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= 0.850842
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.826911 22.501387
|
||
2 0.831174 22.617392
|
||
3 0.850751 23.150103
|
||
|
||
Converged root to diff. 0.000091 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.439584808738473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0841 %
|
||
|
||
Double Excitation Contribution : 5.9159 %
|
||
|
||
||T1||/||T2|| : 3.9879
|
||
|
||
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 | | 0.684843 |
|
||
| 3 2 | 1 1 | 7 | | 0.684843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.015566 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011470 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011470 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017106 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.014577 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010940 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.014171 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023487 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.013530 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.034120 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.014986 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.014171 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.014577 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017106 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.010940 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.017303 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | 661 | -0.025753 |
|
||
| 4 1 2 2 | 2 4 1 1 | 16 18 | 662 | -0.011401 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | 699 | -0.011401 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.017303 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.041559 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.010020 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.023487 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.034120 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.013530 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.014986 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.041559 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010020 |
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.010561 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.010783 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010686 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.046684 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009816 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.045747 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.028641 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027216 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012462 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.009880 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030096 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012899 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012397 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010303 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.028641 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.027216 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.010783 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.012462 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.030096 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.012899 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.012397 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.010303 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.009816 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010686 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.045747 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.009880 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.046684 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.041324 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.012525 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.012525 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.018194 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014460 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012919 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.035708 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.015961 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.018194 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.014460 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010712 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.012919 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.035708 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.015961 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010712 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.012736 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.012736 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.035802 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.028233 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035264 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.018899 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.014446 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010520 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.047483 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.023283 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.028113 |
|
||
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.023420 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.012828 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.035802 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.028233 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.014446 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.028113 |
|
||
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.023420 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.047483 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.023283 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.010520 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.035264 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.018899 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.012828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.193994
|
||
|
||
Printed all double excitations greater than 0.009729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6102 %
|
||
|
||
Double Excitation Contribution : 5.3898 %
|
||
|
||
||T1||/||T2|| : 4.1897
|
||
|
||
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 | | -0.686817 |
|
||
| 3 2 | 1 1 | 7 | | 0.686817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.012023 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.012023 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017715 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.013487 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.011203 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017715 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.011203 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.025704 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.014306 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.038984 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.015644 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017715 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.011203 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.013487 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.017715 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.011203 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.018292 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.018292 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.018292 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.018292 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.041983 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.010289 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.025704 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.038984 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.014306 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.015644 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.041983 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010289 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.011051 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.009672 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009779 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.011051 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.041943 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009784 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.011051 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.009672 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.009726 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041943 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.027790 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027703 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.009672 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012531 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.010125 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030283 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012575 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012695 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010579 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.027790 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.027703 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.009672 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.009726 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009779 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.012531 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.030283 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.012575 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.012695 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010579 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.009784 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.011051 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.041943 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.010125 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.041943 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010579 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010579 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.017392 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014248 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.014274 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009381 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.040829 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.017100 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.017392 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.014248 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.009493 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010474 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.009500 |
|
||
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.009493 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.014274 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009381 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.040829 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.017100 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010474 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.009500 |
|
||
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.009493 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.009493 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013567 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013567 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.026891 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.017122 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035038 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.017809 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.016756 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.012507 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010441 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.039897 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.017809 |
|
||
| 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | 0.009714 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.026891 |
|
||
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.021981 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.010660 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.026891 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | 0.017122 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.016756 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.026891 |
|
||
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.021981 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.039897 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.017809 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.012507 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.010441 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.035038 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.017809 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | -0.010660 |
|
||
| 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | -0.009714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.194536
|
||
|
||
Printed all double excitations greater than 0.009286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1590 %
|
||
|
||
Double Excitation Contribution : 98.8410 %
|
||
|
||
||T1||/||T2|| : 0.1083
|
||
|
||
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 | | 0.030682 |
|
||
| 3 2 | 1 1 | 7 | | 0.030682 |
|
||
| 4 1 | 1 2 | 4 | | -0.091036 |
|
||
| 8 5 | 1 1 | 21 | | 0.034159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.432987 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.840599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
Printed all single excitations greater than 0.021531
|
||
|
||
Printed all double excitations greater than 0.198838
|
||
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= 0.831174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.826965 22.502853
|
||
2 0.831229 22.618889
|
||
|
||
Converged root to diff. -0.000055 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.459106565708382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0893 %
|
||
|
||
Double Excitation Contribution : 5.9107 %
|
||
|
||
||T1||/||T2|| : 3.9898
|
||
|
||
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 | | 0.684861 |
|
||
| 3 2 | 1 1 | 7 | | 0.684861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.015566 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011475 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011475 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017101 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.014568 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010936 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.014168 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023472 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.013524 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.034096 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.014979 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.014168 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.014568 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017101 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.010936 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.017294 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | 661 | -0.025730 |
|
||
| 4 1 2 2 | 2 4 1 1 | 16 18 | 662 | -0.011390 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | 699 | -0.011390 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.017294 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.041536 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.010021 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.023472 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.034096 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.013524 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.014979 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.041536 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010021 |
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.010562 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.010782 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010684 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.046656 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009817 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.045716 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.028623 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027195 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012462 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.009877 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030079 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012894 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012393 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010300 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.028623 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.027195 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.010782 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.012462 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.030079 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.012894 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.012393 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.010300 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.009817 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010684 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.045716 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.009877 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.046656 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.041291 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.012526 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.012526 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.018187 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014458 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012909 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.035684 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.015955 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.018187 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.014458 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010710 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.012909 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.035684 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.015955 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010710 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.012740 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.012740 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.035784 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.028224 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035251 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.018899 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.014439 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010515 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.047464 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.023281 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.028101 |
|
||
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.023417 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.012825 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.035784 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.028224 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.014439 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.028101 |
|
||
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.023417 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.047464 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.023281 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.010515 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.035251 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.018899 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.012825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.193999
|
||
|
||
Printed all double excitations greater than 0.009725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6156 %
|
||
|
||
Double Excitation Contribution : 5.3844 %
|
||
|
||
||T1||/||T2|| : 4.1919
|
||
|
||
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 | | -0.686836 |
|
||
| 3 2 | 1 1 | 7 | | 0.686836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.012029 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.012029 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017711 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.013476 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.011199 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017711 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.011199 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.025689 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.014301 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.038951 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.015638 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017711 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.011199 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.013476 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.017711 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.011199 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.018283 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.018283 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.018283 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.018283 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.041958 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.010291 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.025689 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.038951 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.014301 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.015638 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.041958 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010291 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.011048 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.009669 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009777 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.011048 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.041912 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009785 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.011048 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.009669 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.009726 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041912 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.027770 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027681 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.009669 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012531 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.010123 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030264 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012570 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012691 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010576 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.027770 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.027681 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.009669 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.009726 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009777 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.012531 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.030264 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.012570 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.012691 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010576 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.009785 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.011048 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.041912 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.010123 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.041912 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010576 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010576 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.017384 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014246 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.014263 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009375 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.040794 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.017094 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.017384 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.014246 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.009491 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010472 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.009497 |
|
||
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.009491 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.014263 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009375 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.040794 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.017094 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010472 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.009497 |
|
||
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.009491 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.009491 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013571 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013571 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.026870 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.017115 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035021 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.017807 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.016747 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.012508 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010436 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.039878 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.017807 |
|
||
| 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | 0.009712 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.026870 |
|
||
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.021972 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.010658 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.026870 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | 0.017115 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.016747 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.026870 |
|
||
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.021972 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.039878 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.017807 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.012508 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.010436 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.035021 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.017807 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | -0.010658 |
|
||
| 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | -0.009712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.194541
|
||
|
||
Printed all double excitations greater than 0.009282
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.826965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.826975 22.503122
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.463360935311698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0893 %
|
||
|
||
Double Excitation Contribution : 5.9107 %
|
||
|
||
||T1||/||T2|| : 3.9898
|
||
|
||
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 | | 0.684861 |
|
||
| 3 2 | 1 1 | 7 | | 0.684861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.015566 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011475 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011475 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017101 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.014568 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010936 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.014168 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023472 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.013524 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.034096 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.014979 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.014168 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.014568 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017101 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.010936 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.017294 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | 661 | -0.025730 |
|
||
| 4 1 2 2 | 2 4 1 1 | 16 18 | 662 | -0.011390 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | 699 | -0.011390 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.017294 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.041536 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.010021 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.023472 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.034096 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.013524 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.014979 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.041536 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010021 |
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.010562 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.010782 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010684 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.046656 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009817 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.045716 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.028623 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027195 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012462 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.009877 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030079 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012894 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012393 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010300 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.028623 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.027195 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.010782 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.012462 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.030079 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.012894 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.012393 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.010300 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.009817 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010684 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.045716 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.009877 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.046656 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.041291 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.012526 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.012526 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.018187 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014458 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012909 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.035684 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.015955 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.018187 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.014458 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010710 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.012909 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.035684 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.015955 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010710 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.012740 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.012740 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.035784 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.028224 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035251 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.018899 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.014439 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010515 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.047464 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.023281 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.028101 |
|
||
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.023417 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.012825 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.035784 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.028224 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.014439 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.028101 |
|
||
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.023417 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.047464 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.023281 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.010515 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.035251 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.018899 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.012825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.193999
|
||
|
||
Printed all double excitations greater than 0.009725
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.929339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8146675291 22.1682311365
|
||
2 0.8218670892 22.3641411324
|
||
3 0.8317272323 22.6324492747
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.475667952556876
|
||
@@ 4 2 -108.468468392459641
|
||
@@ 4 3 -108.458608249361021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2314 % / 1.2680 %
|
||
|
||
||T1||/||T2|| : 8.1052
|
||
|
||
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 | | 0.700456 |
|
||
| 3 2 | 1 1 | 7 | | 0.700456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005769 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005769 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007159 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006333 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005161 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009016 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.005676 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005424 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.012060 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006982 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017891 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.007400 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005161 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009016 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.005676 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006333 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007159 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.009441 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.009911 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.009441 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.014515 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.022053 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005147 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005424 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.012060 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017891 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.006982 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.007400 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014515 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.022053 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005147 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005290 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005703 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005738 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018997 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005100 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005473 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018550 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007270 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.014802 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011745 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014180 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.004905 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004917 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006475 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006792 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005070 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010228 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015619 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.005223 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006684 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006398 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005315 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007270 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.014802 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.011745 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014180 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.004905 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005473 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005290 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004917 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006475 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010228 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.015619 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005223 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.006684 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006398 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005315 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005100 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005703 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005738 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018550 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005070 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.018997 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006792 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.009980 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007264 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.007136 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019497 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.008224 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.009980 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.007264 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005975 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.007136 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019497 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008224 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005975 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006596 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006596 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.020803 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.009928 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.010494 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011789 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005469 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.009699 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.008649 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005894 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.023098 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009287 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.006063 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.020803 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.010494 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.009699 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.009928 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.023098 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.009287 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.008649 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005894 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.011789 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005469 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.006063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198495
|
||
|
||
|
||
Printed all double excitations greater than 0.004898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7609 % / 97.7029 %
|
||
|
||
||T1||/||T2|| : 0.1249
|
||
|
||
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 | | 0.087505 |
|
||
| 3 2 | 1 1 | 7 | | -0.087505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.420591 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.835063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
|
||
Printed all single excitations greater than 0.024788
|
||
|
||
|
||
Printed all double excitations greater than 0.198458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2565 % / 1.5677 %
|
||
|
||
||T1||/||T2|| : 7.3361
|
||
|
||
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 | | -0.699659 |
|
||
| 3 2 | 1 1 | 7 | | 0.699659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008209 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.006061 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.006061 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007431 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006729 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007431 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006157 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.013274 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007303 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019179 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.007948 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007431 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006729 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007431 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.014124 |
|
||
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | -0.006123 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | -0.006123 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.006574 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.016986 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.022575 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006157 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.013274 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019179 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.007303 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.007948 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.016986 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.022575 |
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.012693 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005660 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005745 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005660 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005845 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.021378 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005660 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005543 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020420 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007170 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.015054 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011466 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014089 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006409 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007885 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010036 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015644 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006648 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006504 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.007170 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.015054 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.011466 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014089 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005543 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005745 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.006409 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.010036 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.015644 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.006648 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.006504 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005660 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005845 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020420 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.021378 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.007885 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.025631 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.007963 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.007963 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.009748 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007445 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.006800 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.019888 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.008580 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.009748 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.007445 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.006112 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.006800 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019888 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008580 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.006112 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006805 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.006805 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.024508 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.011837 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.016078 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011850 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005781 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.008559 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006780 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.006092 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.026158 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.011639 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.007023 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.024508 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.016078 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.008559 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.011837 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.026158 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.011639 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.006780 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.006092 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.011850 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005781 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.007023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.198167
|
||
|
||
|
||
Printed all double excitations greater than 0.005403
|
||
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= 0.831727
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.814932 22.175423
|
||
2 0.824858 22.445517
|
||
3 0.832017 22.640343
|
||
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= 0.832017
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.814931 22.175413
|
||
2 0.824849 22.445283
|
||
3 0.832017 22.640332
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.458318556129186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2296 % / 1.2571 %
|
||
|
||
||T1||/||T2|| : 8.1404
|
||
|
||
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 | | 0.700501 |
|
||
| 3 2 | 1 1 | 7 | | 0.700501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005768 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005768 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007151 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006292 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005154 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009005 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.005670 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005415 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.012042 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006976 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017746 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.007358 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005154 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009005 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.005670 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006292 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007151 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.009424 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.009896 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.009424 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.014372 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.021899 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005112 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005415 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.012042 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017746 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.006976 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.007358 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014372 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.021899 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005112 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005285 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005697 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005735 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018926 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005101 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005475 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018475 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007248 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.014741 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011688 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014127 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.004895 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004915 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006471 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006781 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005060 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010184 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015570 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.005210 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006676 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006385 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005308 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007248 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.014741 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.011688 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014127 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.004895 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005475 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005285 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004915 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006471 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010184 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.015570 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005210 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.006676 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006385 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005308 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005101 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005697 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005735 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018475 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005060 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.018926 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006781 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.009931 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007248 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.007129 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019343 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.008178 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.009931 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.007248 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005971 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.007129 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019343 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008178 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005971 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006597 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006597 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.020553 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.009883 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.010431 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011779 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005472 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.009635 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.008590 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005877 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.022997 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009280 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.006049 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.020553 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.010431 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.009635 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.009883 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.022997 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.009280 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.008590 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005877 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.011779 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005472 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.006049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
|
||
Printed all double excitations greater than 0.004877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7540 % / 96.6251 %
|
||
|
||
||T1||/||T2|| : 0.1641
|
||
|
||
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 | | 0.114309 |
|
||
| 3 2 | 1 1 | 7 | | -0.114309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.420902 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.828864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
|
||
Printed all single excitations greater than 0.032379
|
||
|
||
|
||
Printed all double excitations greater than 0.197362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1249 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2550 % / 1.6201 %
|
||
|
||
||T1||/||T2|| : 7.2339
|
||
|
||
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 | | -0.699478 |
|
||
| 3 2 | 1 1 | 7 | | 0.699478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.033762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198116
|
||
|
||
|
||
Printed all double excitations greater than 0.027387
|
||
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= 0.824849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.814940 22.175646
|
||
2 0.825061 22.451045
|
||
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= 0.825061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.814940 22.175639
|
||
2 0.825055 22.450879
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.465280840629219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2296 % / 1.2571 %
|
||
|
||
||T1||/||T2|| : 8.1404
|
||
|
||
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 | | 0.700501 |
|
||
| 3 2 | 1 1 | 7 | | 0.700501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005768 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005768 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007151 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006292 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005154 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009005 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.005670 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005415 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.012042 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006976 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017746 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.007358 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005154 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009005 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.005670 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006292 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007151 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.009424 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.009896 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.009424 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.014372 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.021899 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005112 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005415 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.012042 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017746 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.006976 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.007358 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014372 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.021899 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005112 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005285 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005697 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005735 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018926 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005101 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005475 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018475 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007248 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.014741 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011688 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014127 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.004895 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004915 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006471 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006781 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005060 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010184 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015570 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.005210 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006676 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006385 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005308 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007248 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.014741 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.011688 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014127 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.004895 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005475 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005285 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004915 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006471 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010184 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.015570 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005210 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.006676 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006385 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005308 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005101 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005697 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005735 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018475 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005060 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.018926 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006781 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.009931 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007248 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.007129 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019343 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.008178 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.009931 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.007248 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005971 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.007129 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019343 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008178 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005971 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006597 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006597 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.020553 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.009883 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.010431 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011779 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005472 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.009635 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.008590 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005877 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.022997 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009280 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.006049 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.020553 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.010431 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.009635 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.009883 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.022997 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.009280 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.008590 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005877 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.011779 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005472 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.006049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
|
||
Printed all double excitations greater than 0.004877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7396 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7533 % / 96.5071 %
|
||
|
||
||T1||/||T2|| : 0.1678
|
||
|
||
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 | | 0.116869 |
|
||
| 3 2 | 1 1 | 7 | | -0.116869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.420804 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.828253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
|
||
Printed all single excitations greater than 0.033103
|
||
|
||
|
||
Printed all double excitations greater than 0.197241
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.814940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.814975 22.176605
|
||
|
||
Converged root to diff. -0.000035 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.475360223023912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2293 % / 1.2558 %
|
||
|
||
||T1||/||T2|| : 8.1445
|
||
|
||
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 | | 0.700506 |
|
||
| 3 2 | 1 1 | 7 | | 0.700506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005771 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005771 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007150 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006283 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005154 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009003 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.005668 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005412 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.012033 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006973 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017732 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.007356 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005154 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009003 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.005668 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006283 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007150 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.009418 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.009888 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.009418 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.014363 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.021889 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005112 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005412 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.012033 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017732 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.006973 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.007356 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014363 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.021889 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005112 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005283 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005696 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005735 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018909 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005101 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005477 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018460 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007243 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.014731 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011677 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014115 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.004893 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004915 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006471 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006781 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005059 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010175 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015560 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.005206 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006674 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006383 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005306 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007243 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.014731 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.011677 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014115 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.004893 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005477 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005283 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004915 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006471 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010175 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.015560 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005206 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.006674 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006383 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005306 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005101 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005696 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005735 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018460 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005059 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.018909 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006781 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.009928 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007247 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.007123 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019330 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.008177 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.009928 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.007247 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005970 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.007123 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019330 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008177 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005970 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006599 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006599 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.020535 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.009879 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.010425 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011777 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005473 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.009631 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.008590 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005875 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.022986 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009278 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.006048 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.020535 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.010425 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.009631 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.009879 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.022986 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.009278 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.008590 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005875 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.011777 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005473 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.006048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198509
|
||
|
||
|
||
Printed all double excitations greater than 0.004875
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.724810
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5053632881 13.7516345974
|
||
2 0.6559011302 17.8479776580
|
||
3 0.7201069949 19.5951081115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.784972193536348
|
||
@@ 5 2 -108.634434351396337
|
||
@@ 5 3 -108.570228486676115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0236 %
|
||
|
||
Double Excitation Contribution : 3.9764 %
|
||
|
||
||T1||/||T2|| : 4.9141
|
||
|
||
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 | | -0.679277 |
|
||
| 7 3 | 1 1 | 37 | | 0.679277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.073834 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.073834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.195983
|
||
|
||
Printed all double excitations greater than 0.039882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0341 %
|
||
|
||
Double Excitation Contribution : 4.9659 %
|
||
|
||
||T1||/||T2|| : 4.3746
|
||
|
||
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 | | 0.442029 |
|
||
| 5 1 | 1 2 | 15 | | 0.253848 |
|
||
| 6 2 | 1 1 | 29 | | 0.578111 |
|
||
| 7 3 | 1 1 | 37 | | 0.578111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.047545 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.063284 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.063284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.194971
|
||
|
||
Printed all double excitations greater than 0.044569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6000 %
|
||
|
||
Double Excitation Contribution : 7.4000 %
|
||
|
||
||T1||/||T2|| : 3.5375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.905607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.061014 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.076706 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.070655 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.094380 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.094380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9233
|
||
|
||
Printed all single excitations greater than 0.192458
|
||
|
||
Printed all double excitations greater than 0.054406
|
||
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= 0.720107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505379 13.752066
|
||
2 0.655921 17.848513
|
||
3 0.720114 19.595292
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.570221711075973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0236 %
|
||
|
||
Double Excitation Contribution : 3.9764 %
|
||
|
||
||T1||/||T2|| : 4.9141
|
||
|
||
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 | | -0.679277 |
|
||
| 7 3 | 1 1 | 37 | | 0.679277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.073834 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.073834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.195983
|
||
|
||
Printed all double excitations greater than 0.039882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0341 %
|
||
|
||
Double Excitation Contribution : 4.9659 %
|
||
|
||
||T1||/||T2|| : 4.3746
|
||
|
||
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 | | 0.442017 |
|
||
| 5 1 | 1 2 | 15 | | 0.253926 |
|
||
| 6 2 | 1 1 | 29 | | 0.578098 |
|
||
| 7 3 | 1 1 | 37 | | 0.578098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.047542 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.063285 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.063285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.194971
|
||
|
||
Printed all double excitations greater than 0.044569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6025 %
|
||
|
||
Double Excitation Contribution : 7.3975 %
|
||
|
||
||T1||/||T2|| : 3.5381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.905595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.060994 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.076689 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.070642 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.094359 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.094359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9233
|
||
|
||
Printed all single excitations greater than 0.192460
|
||
|
||
Printed all double excitations greater than 0.054397
|
||
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= 0.655921
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505605 13.758214
|
||
2 0.656214 17.856482
|
||
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= 0.656214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505604 13.758188
|
||
2 0.656213 17.856451
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.634122977830728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0382 %
|
||
|
||
Double Excitation Contribution : 3.9618 %
|
||
|
||
||T1||/||T2|| : 4.9235
|
||
|
||
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 | | -0.679323 |
|
||
| 7 3 | 1 1 | 37 | | 0.679323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.073496 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.073496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.195998
|
||
|
||
Printed all double excitations greater than 0.039809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0506 %
|
||
|
||
Double Excitation Contribution : 4.9494 %
|
||
|
||
||T1||/||T2|| : 4.3823
|
||
|
||
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 | | 0.443177 |
|
||
| 5 1 | 1 2 | 15 | | 0.254705 |
|
||
| 6 2 | 1 1 | 29 | | 0.577551 |
|
||
| 7 3 | 1 1 | 37 | | 0.577551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.047490 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.062914 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.062914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.194988
|
||
|
||
Printed all double excitations greater than 0.044494
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.505604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.506097 13.771609
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.506097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.506096 13.771570
|
||
|
||
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 -108.784239579930130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0686 %
|
||
|
||
Double Excitation Contribution : 3.9314 %
|
||
|
||
||T1||/||T2|| : 4.9433
|
||
|
||
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 | | -0.679417 |
|
||
| 7 3 | 1 1 | 37 | | 0.679417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.072779 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.072779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.196029
|
||
|
||
Printed all double excitations greater than 0.039655
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.674289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4150846012 11.2950265643
|
||
2 0.4573802322 12.4459492291
|
||
3 0.6710763415 18.2609161633
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.875250880361577
|
||
@@ 5 2 -108.832955249388334
|
||
@@ 5 3 -108.619259140090378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1567 % / 0.4870 %
|
||
|
||
||T1||/||T2|| : 12.4243
|
||
|
||
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 | | 0.676263 |
|
||
| 7 3 | 1 1 | 37 | | 0.676263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003499 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003802 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003802 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003499 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003265 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009856 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003321 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004591 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006305 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003585 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004049 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.004001 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.007445 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003461 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004676 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.004128 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005722 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.004003 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012913 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003303 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003217 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004049 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004128 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.005722 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.004003 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004001 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007445 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003461 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004676 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003303 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003524 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009856 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009954 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003321 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.007405 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004110 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004329 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003518 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012913 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003265 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003217 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006305 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004591 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003585 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003873 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004594 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003873 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004594 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004174 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003446 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003479 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003943 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003285 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003790 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009045 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009045 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010564 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003405 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010564 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003405 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003790 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005768 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004950 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004457 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005207 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004843 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004011 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010911 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009011 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003368 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005041 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003221 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004831 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009501 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003846 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003783 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010911 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.003783 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007751 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004011 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005458 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004174 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003446 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003479 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003943 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003285 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010564 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003405 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003790 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005207 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.009045 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003790 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010564 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003405 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005768 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004950 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004457 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009045 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010911 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.003783 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004011 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004843 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007751 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004011 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009011 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.003221 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004831 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009501 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003846 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010911 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003783 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003368 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005041 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005458 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004049 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004049 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009954 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.007405 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004110 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004329 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003518 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.003209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3241 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1210 % / 0.5549 %
|
||
|
||
||T1||/||T2|| : 12.1226
|
||
|
||
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 | | -0.682537 |
|
||
| 7 3 | 1 1 | 37 | | 0.682537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003893 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003893 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012837 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004435 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004386 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005459 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.010068 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005086 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005084 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005805 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003957 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003467 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004480 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003981 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003347 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004160 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006930 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003854 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004351 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004412 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.007090 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004325 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013063 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003412 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003483 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003981 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.003347 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004412 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.007090 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.004325 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004160 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006930 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003854 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004351 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003412 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004480 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003483 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007516 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004219 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012837 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003697 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.010068 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003394 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005086 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005084 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004435 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013063 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005805 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004386 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005459 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003957 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003467 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004198 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004198 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004300 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003487 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003604 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003881 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003396 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003784 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008984 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010771 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003599 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005389 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003308 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005559 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005108 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004658 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005303 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004794 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003656 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003985 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006325 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010715 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003574 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009679 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003597 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005246 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004830 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009749 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003878 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003693 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003943 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005367 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004300 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003487 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003604 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003881 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003396 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005389 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003308 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005303 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008984 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003784 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010771 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003599 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005559 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005108 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004658 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003943 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004794 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006325 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003656 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003985 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003574 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009679 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004830 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009749 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003878 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010715 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003693 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003597 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005246 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005367 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004641 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006206 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003571 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005754 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004459 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004949 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004115 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006973 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003565 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004641 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006206 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003571 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005754 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007516 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004459 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004219 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003697 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003565 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003394 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004949 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004115 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.003288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2744 % / 1.2074 %
|
||
|
||
||T1||/||T2|| : 8.1541
|
||
|
||
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 | | 0.383206 |
|
||
| 1 5 | 2 1 | 46 | | -0.238352 |
|
||
| 5 1 | 1 2 | 15 | | 0.867376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.034731 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.034731 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.026270 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.026270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198513
|
||
|
||
|
||
Printed all double excitations greater than 0.024345
|
||
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= 0.671076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415088 11.295122
|
||
2 0.457386 12.446096
|
||
3 0.671074 18.260855
|
||
|
||
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 -108.619261390661734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1567 % / 0.4870 %
|
||
|
||
||T1||/||T2|| : 12.4243
|
||
|
||
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 | | 0.676262 |
|
||
| 7 3 | 1 1 | 37 | | 0.676262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003499 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003802 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003802 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003499 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003265 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009856 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003321 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004591 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006306 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003585 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004049 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.004001 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.007445 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003461 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004676 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.004128 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005722 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.004003 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012913 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003302 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003217 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004049 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004128 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.005722 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.004003 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004001 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007445 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003461 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004676 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003302 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003524 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009856 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009954 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003321 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.007405 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004110 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004329 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003518 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012913 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003265 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003217 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006306 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004591 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003585 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003873 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004594 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003873 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004594 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004174 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003446 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003479 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003943 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003285 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003790 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009045 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009045 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010564 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003405 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010564 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003405 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003790 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005768 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004950 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004457 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005207 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004843 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004011 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010911 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009011 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003368 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005041 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003221 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004831 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009501 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003846 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003783 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010911 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.003783 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007751 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004011 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005458 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004174 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003446 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003479 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003943 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003285 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010564 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003405 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003790 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005207 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.009045 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003790 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010564 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003405 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005768 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004950 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004457 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009045 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010911 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.003783 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004011 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004843 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007751 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004011 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009011 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.003221 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004831 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009501 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003846 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010911 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003783 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003368 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005041 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005458 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004049 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004049 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009954 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.007405 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004110 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004329 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003518 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.003209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3241 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1210 % / 0.5549 %
|
||
|
||
||T1||/||T2|| : 12.1226
|
||
|
||
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 | | -0.682537 |
|
||
| 7 3 | 1 1 | 37 | | 0.682537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003893 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003893 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012837 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004435 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004386 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005459 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.010068 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005086 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005084 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005805 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003957 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003467 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004480 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003981 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003347 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004160 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006930 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003854 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004351 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004412 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.007090 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004325 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013063 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003412 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003483 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003981 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.003347 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004412 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.007090 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.004325 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004160 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006930 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003854 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004351 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003412 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004480 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003483 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007516 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004219 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012837 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003697 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.010068 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003394 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005086 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005084 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004435 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013063 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005805 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004386 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005459 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003957 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003467 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004198 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004198 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004300 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003487 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003604 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003881 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003396 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003784 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008984 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010771 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003599 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005389 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003308 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005559 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005108 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004658 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005303 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004794 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003656 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003985 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006325 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010715 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003574 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009679 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003597 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005246 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004830 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009749 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003878 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003693 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003943 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005367 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004300 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003487 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003604 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003881 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003396 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005389 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003308 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005303 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008984 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003784 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010771 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003599 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005559 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005108 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004658 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003943 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004794 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006325 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003656 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003985 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003574 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009679 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004830 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009749 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003878 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010715 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003693 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003597 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005246 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005367 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004641 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006206 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003571 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005754 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004459 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004949 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004115 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006973 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003565 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004641 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006206 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003571 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005754 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007516 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004459 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004219 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003697 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003565 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003394 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004949 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004115 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.003288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2744 % / 1.2074 %
|
||
|
||
||T1||/||T2|| : 8.1541
|
||
|
||
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 | | 0.383206 |
|
||
| 1 5 | 2 1 | 46 | | -0.238352 |
|
||
| 5 1 | 1 2 | 15 | | 0.867376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.034731 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.034731 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.026270 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.026270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198513
|
||
|
||
|
||
Printed all double excitations greater than 0.024345
|
||
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= 0.457386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415409 11.303867
|
||
2 0.457822 12.457972
|
||
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= 0.457822
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415409 11.303856
|
||
2 0.457821 12.457955
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.832514058152526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1559 % / 0.4842 %
|
||
|
||
||T1||/||T2|| : 12.4589
|
||
|
||
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 | | 0.676213 |
|
||
| 7 3 | 1 1 | 37 | | 0.676213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003495 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003796 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003796 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003495 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003253 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009777 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003309 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004578 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006286 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003575 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004041 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003974 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.007409 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003444 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004658 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.004070 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005661 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003991 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012829 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003297 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003217 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004041 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004070 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.005661 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003991 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003974 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007409 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003444 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004658 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003297 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003519 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009777 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009945 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003309 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.007372 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004105 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004322 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003525 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012829 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003253 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003217 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006286 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004578 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003575 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003869 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004594 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003869 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004594 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004168 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003440 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003477 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003937 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003285 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003787 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009016 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009016 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010541 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003404 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010541 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003404 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003787 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005741 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004933 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004451 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005175 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004841 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004009 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010891 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008951 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003349 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005018 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003211 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004808 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009470 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003836 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003779 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010891 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.003779 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007738 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004009 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005451 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004168 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003440 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003477 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003937 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003285 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010541 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003404 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003787 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005175 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.009016 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003787 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010541 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003404 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005741 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004933 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004451 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009016 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010891 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.003779 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004009 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004841 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007738 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004009 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008951 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.003211 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004808 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009470 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003836 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010891 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003779 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003349 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005018 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005451 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004041 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004041 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009945 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.007372 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004105 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004322 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003525 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.199359
|
||
|
||
|
||
Printed all double excitations greater than 0.003200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3277 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1202 % / 0.5521 %
|
||
|
||
||T1||/||T2|| : 12.1551
|
||
|
||
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 | | -0.682524 |
|
||
| 7 3 | 1 1 | 37 | | 0.682524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003889 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003889 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012839 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004447 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004352 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005442 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.010032 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005086 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005078 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005779 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003948 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003465 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004476 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003973 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003345 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004136 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006897 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003836 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004330 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004351 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.007027 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004315 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012972 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003409 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003478 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003973 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.003345 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004351 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.007027 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.004315 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004136 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006897 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003836 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004330 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003409 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004476 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003478 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007438 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004200 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012839 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003684 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.010032 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003391 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005086 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005078 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004447 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012972 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005779 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004352 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005442 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003948 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003465 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004197 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004197 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004295 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003482 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003603 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003876 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003396 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003780 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008953 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010746 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003598 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005377 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003309 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005535 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005092 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004652 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005274 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004792 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003650 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003982 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006317 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010688 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003531 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009621 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003581 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005226 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004808 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009717 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003866 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003687 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003939 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005359 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004295 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003482 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003603 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003876 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003396 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005377 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003309 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005274 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008953 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003780 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010746 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003598 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005535 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005092 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004652 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003939 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004792 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006317 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003650 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003982 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003531 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009621 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004808 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009717 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003866 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010688 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003687 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003581 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005226 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005359 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004631 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006192 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003560 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005731 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004437 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004948 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004104 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006956 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003552 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004631 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006192 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003560 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005731 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007438 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004437 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004200 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003684 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003552 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003391 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004948 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004104 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.199327
|
||
|
||
|
||
Printed all double excitations greater than 0.003280
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.415409
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415470 11.305519
|
||
|
||
Converged root to diff. -0.000061 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.874865273379257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3605 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1558 % / 0.4837 %
|
||
|
||
||T1||/||T2|| : 12.4651
|
||
|
||
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 | | 0.676214 |
|
||
| 7 3 | 1 1 | 37 | | 0.676214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003494 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003795 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003795 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003494 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003250 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009764 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003307 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004577 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006280 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003573 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004039 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003970 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.007403 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003438 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004651 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.004062 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005652 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003990 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012815 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003297 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003219 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004039 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004062 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.005652 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003990 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003970 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007403 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003438 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004651 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003297 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003516 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009764 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009943 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003307 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.007361 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004104 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004320 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003527 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012815 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003250 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003219 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006280 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004577 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003573 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003866 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004594 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003866 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004594 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004166 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003439 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003477 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003936 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003285 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003785 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009013 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009013 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010536 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003404 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010536 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003404 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003785 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005737 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004931 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004449 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005172 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004840 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004009 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010887 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008946 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003345 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005016 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003210 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004804 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009466 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003834 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003778 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010887 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.003778 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007734 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004009 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005450 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004166 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003439 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003477 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003936 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003285 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010536 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003404 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003785 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005172 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.009013 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003785 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010536 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003404 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005737 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004931 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004449 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009013 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010887 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.003778 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004009 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004840 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007734 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004009 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008946 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.003210 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004804 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009466 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003834 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010887 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003778 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003345 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005016 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005450 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004039 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004039 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009943 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.007361 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004104 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004320 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003527 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.199360
|
||
|
||
|
||
Printed all double excitations greater than 0.003199
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.828021
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4344963444 11.8232469659
|
||
2 0.8178342174 22.2544011092
|
||
3 0.8259308692 22.4747222115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.855839137190301
|
||
@@ 6 2 -108.472501264229933
|
||
@@ 6 3 -108.464404612453720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0429 %
|
||
|
||
Double Excitation Contribution : 6.9571 %
|
||
|
||
||T1||/||T2|| : 3.6570
|
||
|
||
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 | | 0.944560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.150996 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.097282 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.054696 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.054622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.192917
|
||
|
||
Printed all double excitations greater than 0.052753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6937 %
|
||
|
||
Double Excitation Contribution : 6.3063 %
|
||
|
||
||T1||/||T2|| : 3.8545
|
||
|
||
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 | | 0.946928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059355 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.060515 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055863 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.077864 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.062337 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.067925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.193591
|
||
|
||
Printed all double excitations greater than 0.050225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0571 %
|
||
|
||
Double Excitation Contribution : 8.9429 %
|
||
|
||
||T1||/||T2|| : 3.1909
|
||
|
||
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 | | 0.927258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.116658 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.108186 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.062230 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.073623 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.063688 |
|
||
| 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.069051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
Printed all single excitations greater than 0.190848
|
||
|
||
Printed all double excitations greater than 0.059809
|
||
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= 0.825931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434497 11.823274
|
||
2 0.817839 22.254533
|
||
3 0.825932 22.474740
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.464403942324608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0429 %
|
||
|
||
Double Excitation Contribution : 6.9571 %
|
||
|
||
||T1||/||T2|| : 3.6570
|
||
|
||
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 | | 0.944560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.150996 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.097282 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.054696 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.054622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.192917
|
||
|
||
Printed all double excitations greater than 0.052753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6935 %
|
||
|
||
Double Excitation Contribution : 6.3065 %
|
||
|
||
||T1||/||T2|| : 3.8544
|
||
|
||
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 | | 0.946918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059356 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.060514 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055863 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.077863 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.062338 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.067924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.193591
|
||
|
||
Printed all double excitations greater than 0.050225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0572 %
|
||
|
||
Double Excitation Contribution : 8.9428 %
|
||
|
||
||T1||/||T2|| : 3.1909
|
||
|
||
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 | | 0.927257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.116657 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.108185 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.062230 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.073623 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.063688 |
|
||
| 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.069051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
Printed all single excitations greater than 0.190848
|
||
|
||
Printed all double excitations greater than 0.059809
|
||
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= 0.817839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434508 11.823553
|
||
2 0.817866 22.255275
|
||
|
||
Converged root to diff. -0.000027 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.472469136334695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0470 %
|
||
|
||
Double Excitation Contribution : 6.9530 %
|
||
|
||
||T1||/||T2|| : 3.6582
|
||
|
||
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 | | 0.944583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.150947 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.097239 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.054685 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.054612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.192922
|
||
|
||
Printed all double excitations greater than 0.052737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6978 %
|
||
|
||
Double Excitation Contribution : 6.3022 %
|
||
|
||
||T1||/||T2|| : 3.8559
|
||
|
||
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 | | 0.946938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059327 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.060483 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055831 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.077831 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.062303 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.067891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.193595
|
||
|
||
Printed all double excitations greater than 0.050208
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.434508
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434867 11.833335
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.434867
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434867 11.833330
|
||
|
||
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 -108.855468595644581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2185 %
|
||
|
||
Double Excitation Contribution : 6.7815 %
|
||
|
||
||T1||/||T2|| : 3.7075
|
||
|
||
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 | | 0.945499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.148539 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.095493 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.054190 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.053748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.193099
|
||
|
||
Printed all double excitations greater than 0.052083
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.824578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3813969783 10.3783397143
|
||
2 0.8000120184 21.7694344047
|
||
3 0.8199512735 22.3120091371
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.908938503266910
|
||
@@ 6 2 -108.490323463232812
|
||
@@ 6 3 -108.470384208095311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2777 % / 1.1744 %
|
||
|
||
||T1||/||T2|| : 8.2379
|
||
|
||
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 | | 0.966518 |
|
||
| 6 1 | 2 2 | 10 | | -0.215472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029927 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024289 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.054012 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.029894 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.024433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198543
|
||
|
||
|
||
Printed all double excitations greater than 0.024101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3019 % / 1.4540 %
|
||
|
||
||T1||/||T2|| : 7.4801
|
||
|
||
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 | | 0.579023 |
|
||
| 5 2 | 1 1 | 17 | | 0.768059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.031540 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.035506 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.028177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.198236
|
||
|
||
|
||
Printed all double excitations greater than 0.026502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2741 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3021 % / 2.4238 %
|
||
|
||
||T1||/||T2|| : 5.9737
|
||
|
||
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 | | -0.756146 |
|
||
| 5 2 | 1 1 | 17 | | 0.612579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.039829 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | -0.047279 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | -0.041973 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | -0.043559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.197255
|
||
|
||
|
||
Printed all double excitations greater than 0.033020
|
||
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= 0.819951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381395 10.378279
|
||
2 0.800011 21.769411
|
||
3 0.819946 22.311861
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.470389661800695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5478 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2778 % / 1.1744 %
|
||
|
||
||T1||/||T2|| : 8.2379
|
||
|
||
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 | | 0.966518 |
|
||
| 6 1 | 2 2 | 10 | | -0.215471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029927 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024290 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.054012 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.029894 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.024433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198543
|
||
|
||
|
||
Printed all double excitations greater than 0.024101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2440 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3019 % / 1.4542 %
|
||
|
||
||T1||/||T2|| : 7.4798
|
||
|
||
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 | | 0.579241 |
|
||
| 5 2 | 1 1 | 17 | | 0.767885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.031554 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.035518 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.028171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.198236
|
||
|
||
|
||
Printed all double excitations greater than 0.026503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2743 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3021 % / 2.4236 %
|
||
|
||
||T1||/||T2|| : 5.9739
|
||
|
||
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 | | -0.755976 |
|
||
| 5 2 | 1 1 | 17 | | 0.612801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.039829 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | -0.047269 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | -0.041963 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | -0.043553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.197255
|
||
|
||
|
||
Printed all double excitations greater than 0.033019
|
||
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= 0.800011
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381422 10.379026
|
||
2 0.800058 21.770698
|
||
|
||
Converged root to diff. -0.000047 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.490277025290496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2774 % / 1.1731 %
|
||
|
||
||T1||/||T2|| : 8.2429
|
||
|
||
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 | | 0.966530 |
|
||
| 6 1 | 2 2 | 10 | | -0.215465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029903 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024280 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.053968 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.029861 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.024419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198544
|
||
|
||
|
||
Printed all double excitations greater than 0.024087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2470 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3013 % / 1.4517 %
|
||
|
||
||T1||/||T2|| : 7.4864
|
||
|
||
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 | | 0.579298 |
|
||
| 5 2 | 1 1 | 17 | | 0.767874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.031519 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.035484 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.028138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.198239
|
||
|
||
|
||
Printed all double excitations greater than 0.026480
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.381422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381876 10.391381
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.381876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381876 10.391384
|
||
|
||
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 -108.908459150589124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5825 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2716 % / 1.1459 %
|
||
|
||
||T1||/||T2|| : 8.3394
|
||
|
||
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 | | 0.966746 |
|
||
| 6 1 | 2 2 | 10 | | -0.215268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029474 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024037 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.053021 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.029299 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.023962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198577
|
||
|
||
|
||
Printed all double excitations greater than 0.023812
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.828021
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4344963444 11.8232469659
|
||
2 0.8178342174 22.2544011092
|
||
3 0.8259308692 22.4747222115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.855839137190301
|
||
@@ 7 2 -108.472501264229933
|
||
@@ 7 3 -108.464404612453734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0429 %
|
||
|
||
Double Excitation Contribution : 6.9571 %
|
||
|
||
||T1||/||T2|| : 3.6570
|
||
|
||
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 | | 0.944560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.097282 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.054696 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.150996 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.054622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.192917
|
||
|
||
Printed all double excitations greater than 0.052753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6937 %
|
||
|
||
Double Excitation Contribution : 6.3063 %
|
||
|
||
||T1||/||T2|| : 3.8545
|
||
|
||
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 | | 0.946928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059355 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.062337 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.067925 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055863 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.060515 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.077864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.193591
|
||
|
||
Printed all double excitations greater than 0.050225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0571 %
|
||
|
||
Double Excitation Contribution : 8.9429 %
|
||
|
||
||T1||/||T2|| : 3.1909
|
||
|
||
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 | | 0.927258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.108186 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.062230 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.116658 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.073623 |
|
||
| 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.069051 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.063688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
Printed all single excitations greater than 0.190848
|
||
|
||
Printed all double excitations greater than 0.059809
|
||
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= 0.825931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434497 11.823274
|
||
2 0.817839 22.254533
|
||
3 0.825932 22.474740
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.464403942324608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0429 %
|
||
|
||
Double Excitation Contribution : 6.9571 %
|
||
|
||
||T1||/||T2|| : 3.6570
|
||
|
||
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 | | 0.944560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.097282 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.054696 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.150996 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.054622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.192917
|
||
|
||
Printed all double excitations greater than 0.052753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6935 %
|
||
|
||
Double Excitation Contribution : 6.3065 %
|
||
|
||
||T1||/||T2|| : 3.8544
|
||
|
||
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 | | 0.946918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059356 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.062338 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.067924 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055863 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.060514 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.077863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.193591
|
||
|
||
Printed all double excitations greater than 0.050225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0572 %
|
||
|
||
Double Excitation Contribution : 8.9428 %
|
||
|
||
||T1||/||T2|| : 3.1909
|
||
|
||
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 | | 0.927257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.108185 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.062230 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.116657 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.073623 |
|
||
| 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.069051 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.063688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
Printed all single excitations greater than 0.190848
|
||
|
||
Printed all double excitations greater than 0.059809
|
||
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= 0.817839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434508 11.823553
|
||
2 0.817866 22.255275
|
||
|
||
Converged root to diff. -0.000027 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.472469136334695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0470 %
|
||
|
||
Double Excitation Contribution : 6.9530 %
|
||
|
||
||T1||/||T2|| : 3.6582
|
||
|
||
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 | | 0.944583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.097239 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.054685 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.150947 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.054612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.192922
|
||
|
||
Printed all double excitations greater than 0.052737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6978 %
|
||
|
||
Double Excitation Contribution : 6.3022 %
|
||
|
||
||T1||/||T2|| : 3.8559
|
||
|
||
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 | | 0.946938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059327 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.062303 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.067891 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055831 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.060483 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.077831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.193595
|
||
|
||
Printed all double excitations greater than 0.050208
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.434508
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434867 11.833335
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.434867
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434867 11.833330
|
||
|
||
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 -108.855468595644581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2185 %
|
||
|
||
Double Excitation Contribution : 6.7815 %
|
||
|
||
||T1||/||T2|| : 3.7075
|
||
|
||
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 | | 0.945499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.095493 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.054190 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.148539 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.053748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.193099
|
||
|
||
Printed all double excitations greater than 0.052083
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.824578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3813969783 10.3783397143
|
||
2 0.8000120184 21.7694344047
|
||
3 0.8199512735 22.3120091371
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.908938503266910
|
||
@@ 7 2 -108.490323463232812
|
||
@@ 7 3 -108.470384208095311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2777 % / 1.1744 %
|
||
|
||
||T1||/||T2|| : 8.2379
|
||
|
||
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 | | 0.966518 |
|
||
| 7 1 | 2 2 | 10 | | -0.215472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.029894 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.054012 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029927 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024289 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198543
|
||
|
||
|
||
Printed all double excitations greater than 0.024101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3019 % / 1.4540 %
|
||
|
||
||T1||/||T2|| : 7.4801
|
||
|
||
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 | | 0.579023 |
|
||
| 5 3 | 1 1 | 20 | | 0.768059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.035506 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.031540 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.028177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.198236
|
||
|
||
|
||
Printed all double excitations greater than 0.026502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2741 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3021 % / 2.4238 %
|
||
|
||
||T1||/||T2|| : 5.9737
|
||
|
||
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 | | -0.756146 |
|
||
| 5 3 | 1 1 | 20 | | 0.612579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | -0.041973 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.039829 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | -0.047279 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | -0.043559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.197255
|
||
|
||
|
||
Printed all double excitations greater than 0.033020
|
||
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= 0.819951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381395 10.378279
|
||
2 0.800011 21.769411
|
||
3 0.819946 22.311861
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.470389661800695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5478 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2778 % / 1.1744 %
|
||
|
||
||T1||/||T2|| : 8.2379
|
||
|
||
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 | | 0.966518 |
|
||
| 7 1 | 2 2 | 10 | | -0.215471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.029894 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.054012 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029927 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024290 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198543
|
||
|
||
|
||
Printed all double excitations greater than 0.024101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2440 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3019 % / 1.4542 %
|
||
|
||
||T1||/||T2|| : 7.4798
|
||
|
||
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 | | 0.579241 |
|
||
| 5 3 | 1 1 | 20 | | 0.767885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.035518 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.031554 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.028171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.198236
|
||
|
||
|
||
Printed all double excitations greater than 0.026503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2743 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3021 % / 2.4236 %
|
||
|
||
||T1||/||T2|| : 5.9739
|
||
|
||
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 | | -0.755976 |
|
||
| 5 3 | 1 1 | 20 | | 0.612801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | -0.041963 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.039829 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | -0.047269 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | -0.043553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.197255
|
||
|
||
|
||
Printed all double excitations greater than 0.033019
|
||
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= 0.800011
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381422 10.379026
|
||
2 0.800058 21.770698
|
||
|
||
Converged root to diff. -0.000047 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.490277025290496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2774 % / 1.1731 %
|
||
|
||
||T1||/||T2|| : 8.2429
|
||
|
||
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 | | 0.966530 |
|
||
| 7 1 | 2 2 | 10 | | -0.215465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.029861 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.053968 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029903 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024280 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198544
|
||
|
||
|
||
Printed all double excitations greater than 0.024087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2470 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3013 % / 1.4517 %
|
||
|
||
||T1||/||T2|| : 7.4864
|
||
|
||
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 | | 0.579298 |
|
||
| 5 3 | 1 1 | 20 | | 0.767874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.035484 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.031519 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.028138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.198239
|
||
|
||
|
||
Printed all double excitations greater than 0.026480
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.381422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381876 10.391381
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.381876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381876 10.391384
|
||
|
||
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 -108.908459150589124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5825 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2716 % / 1.1459 %
|
||
|
||
||T1||/||T2|| : 8.3394
|
||
|
||
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 | | 0.966746 |
|
||
| 7 1 | 2 2 | 10 | | -0.215268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.029299 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.053021 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029474 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024037 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.023962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198577
|
||
|
||
|
||
Printed all double excitations greater than 0.023812
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.042671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4925444040 13.4028150168
|
||
2 0.5040765931 13.7166218458
|
||
3 1.0324224454 28.0936438291
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.797791077645556
|
||
@@ 8 2 -108.786258888522568
|
||
@@ 8 3 -108.257913036198929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4067 %
|
||
|
||
Double Excitation Contribution : 2.5933 %
|
||
|
||
||T1||/||T2|| : 6.1286
|
||
|
||
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 | | -0.681164 |
|
||
| 7 2 | 1 1 | 7 | | 0.681164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012102 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.011627 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.012328 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013182 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009670 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007614 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020863 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009670 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007614 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013936 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.012045 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007630 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.008686 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009901 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.008686 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009901 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.012045 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007630 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008101 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012102 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.011627 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020863 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009670 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.012328 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013182 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009670 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013936 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008101 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008537 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007139 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007322 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007548 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006761 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021178 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007130 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.006942 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.018183 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.007122 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021178 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.007130 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.006942 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010827 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.010471 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009453 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018183 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022078 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.007521 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012523 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012523 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008078 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022078 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.007521 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008078 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011495 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008537 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007139 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007322 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007548 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006761 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.006942 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.018183 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018183 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.007122 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021178 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.007130 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021178 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007130 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010827 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.010471 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.006942 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009453 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012523 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008078 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012523 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022078 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.007521 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022078 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.007521 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008078 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011496 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012102 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.018571 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017880 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009670 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.012912 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.015858 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.010760 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010198 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009670 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.016271 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.011627 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.008924 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.010226 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011137 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013936 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.013911 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008804 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006889 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011728 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.007701 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006561 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006880 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012102 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.010760 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010198 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009670 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.015858 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.011627 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.018571 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017880 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009670 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.010226 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.008924 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011137 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013936 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.013911 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008804 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006889 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011728 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.007701 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006880 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.016271 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.012912 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.197390
|
||
|
||
Printed all double excitations greater than 0.006442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9413 %
|
||
|
||
Double Excitation Contribution : 4.0587 %
|
||
|
||
||T1||/||T2|| : 4.8619
|
||
|
||
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 | | 0.679020 |
|
||
| 7 2 | 1 1 | 7 | | 0.679020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.075811 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.075811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.195899
|
||
|
||
Printed all double excitations greater than 0.040293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5738 %
|
||
|
||
Double Excitation Contribution : 11.4262 %
|
||
|
||
||T1||/||T2|| : 2.7842
|
||
|
||
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 | | 0.651675 |
|
||
| 7 2 | 2 1 | 8 | | 0.652063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.077232 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.077266 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.072652 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.072689 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.072965 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.078322 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.087086 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.087047 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.078271 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.072926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.188227
|
||
|
||
Printed all double excitations greater than 0.067605
|
||
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= 1.032422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.492577 13.403699
|
||
2 0.504123 13.717894
|
||
3 1.032470 28.094924
|
||
|
||
Converged root to diff. -0.000047 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.257865974370830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4067 %
|
||
|
||
Double Excitation Contribution : 2.5933 %
|
||
|
||
||T1||/||T2|| : 6.1286
|
||
|
||
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 | | -0.681164 |
|
||
| 7 2 | 1 1 | 7 | | 0.681164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012102 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.011627 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.012328 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013182 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009670 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007614 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020863 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009670 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007614 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013936 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.012045 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007630 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.008686 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009901 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.008686 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009901 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.012045 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007630 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008101 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012102 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.011627 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020863 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009670 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.012328 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013182 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009670 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013936 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008101 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008537 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007139 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007322 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007548 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006761 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021178 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007130 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.006942 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.018183 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.007122 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021178 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.007130 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.006942 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010827 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.010471 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009453 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018183 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022078 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.007521 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012523 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012523 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008078 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022078 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.007521 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008078 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011495 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008537 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007139 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007322 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007548 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006761 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.006942 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.018183 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018183 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.007122 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021178 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.007130 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021178 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007130 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010827 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.010471 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.006942 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009453 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012523 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008078 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012523 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022078 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.007521 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022078 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.007521 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008078 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011496 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012102 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.018571 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017880 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009670 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.012912 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.015858 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.010760 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010198 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009670 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.016271 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.011627 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.008924 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.010226 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011137 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013936 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.013911 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008804 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006889 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011728 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.007701 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006561 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006880 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012102 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.010760 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010198 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009670 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.015858 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.011627 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.018571 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017880 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009670 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.010226 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.008924 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011137 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013936 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.013911 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008804 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006889 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011728 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.007701 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006880 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.016271 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.012912 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.197390
|
||
|
||
Printed all double excitations greater than 0.006442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9438 %
|
||
|
||
Double Excitation Contribution : 4.0562 %
|
||
|
||
||T1||/||T2|| : 4.8635
|
||
|
||
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 | | 0.679028 |
|
||
| 7 2 | 1 1 | 7 | | 0.679028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.075756 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.075756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.195902
|
||
|
||
Printed all double excitations greater than 0.040280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5896 %
|
||
|
||
Double Excitation Contribution : 11.4104 %
|
||
|
||
||T1||/||T2|| : 2.7864
|
||
|
||
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 | | 0.651735 |
|
||
| 7 2 | 2 1 | 8 | | 0.652119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.077182 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.077217 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.072566 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.072603 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.072901 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.078226 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.087011 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.086972 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.078178 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.072862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.188244
|
||
|
||
Printed all double excitations greater than 0.067559
|
||
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= 0.504123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.494132 13.446008
|
||
2 0.506102 13.771746
|
||
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= 0.506102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.494127 13.445885
|
||
2 0.506097 13.771588
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.784238915752638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4348 %
|
||
|
||
Double Excitation Contribution : 2.5652 %
|
||
|
||
||T1||/||T2|| : 6.1631
|
||
|
||
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 | | -0.681203 |
|
||
| 7 2 | 1 1 | 7 | | 0.681203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012040 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.011525 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.012321 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013228 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009665 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007600 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020836 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009665 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007600 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013865 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.011998 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007661 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.008658 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009906 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.008658 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009906 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.011998 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007661 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008103 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012040 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.011525 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020836 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009665 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.012321 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013228 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009665 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013865 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008103 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008506 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007118 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007318 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007520 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006765 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021073 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007129 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.006934 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.018038 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.006949 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021073 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.007129 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.006934 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010706 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.010384 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009402 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018038 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.021972 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.007501 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012489 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012489 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008067 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.021972 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.007501 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008067 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011454 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008506 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007118 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007318 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007520 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006765 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.006934 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.018038 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018038 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.006949 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021073 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.007129 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021073 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007129 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010706 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.010384 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.006934 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009402 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012489 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008067 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012489 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.021972 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.007501 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.021972 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.007501 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008067 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011454 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012040 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.018061 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017908 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009665 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.012747 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.015408 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.010291 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010301 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009665 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.016087 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.011525 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.008862 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.009954 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011026 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013865 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.013707 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008685 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006876 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011594 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.007646 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006543 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006871 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012040 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.010291 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010301 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009665 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.015408 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.011525 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.018061 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017908 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009665 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.009954 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.008862 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011026 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013865 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.013707 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008685 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006876 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011594 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.007646 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006871 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.016087 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.012747 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.197418
|
||
|
||
Printed all double excitations greater than 0.006407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0690 %
|
||
|
||
Double Excitation Contribution : 3.9310 %
|
||
|
||
||T1||/||T2|| : 4.9435
|
||
|
||
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 | | 0.679418 |
|
||
| 7 2 | 1 1 | 7 | | 0.679418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.072771 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.072771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.196030
|
||
|
||
Printed all double excitations greater than 0.039654
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.494127
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.494155 13.446628
|
||
|
||
Converged root to diff. -0.000027 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.796180969847526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4348 %
|
||
|
||
Double Excitation Contribution : 2.5652 %
|
||
|
||
||T1||/||T2|| : 6.1631
|
||
|
||
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 | | -0.681203 |
|
||
| 7 2 | 1 1 | 7 | | 0.681203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012040 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.011525 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.012321 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013228 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009665 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007600 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020836 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009665 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007600 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013865 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.011998 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007661 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.008658 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009906 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.008658 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009906 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.011998 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007661 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008103 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012040 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.011525 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020836 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009665 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.012321 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013228 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009665 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013865 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008103 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008506 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007118 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007318 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007520 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006765 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021073 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007129 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.006934 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.018038 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.006949 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021073 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.007129 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.006934 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010706 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.010384 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009402 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018038 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.021972 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.007501 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012489 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012489 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008067 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.021972 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.007501 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008067 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011454 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008506 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007118 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007318 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007520 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006765 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.006934 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.018038 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018038 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.006949 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021073 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.007129 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021073 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007129 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010706 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.010384 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.006934 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009402 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012489 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008067 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012489 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.021972 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.007501 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.021972 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.007501 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008067 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011454 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012040 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.018061 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017908 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009665 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.012747 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.015408 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.010291 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010301 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009665 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.016087 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.011525 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.008862 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.009954 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011026 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013865 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.013707 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008685 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006876 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011594 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.007646 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006543 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006871 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012040 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.010291 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010301 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009665 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.015408 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.011525 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.018061 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017908 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009665 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.009954 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.008862 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011026 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013865 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.013707 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008685 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006876 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011594 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.007646 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006871 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.016087 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.012747 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.197418
|
||
|
||
Printed all double excitations greater than 0.006407
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.973931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4566708544 12.4266460756
|
||
2 0.4857593223 13.2181835513
|
||
3 0.8760441399 23.8383736761
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.833664627247614
|
||
@@ 8 2 -108.804576159360806
|
||
@@ 8 3 -108.414291341698473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3185 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1223 % / 0.5592 %
|
||
|
||
||T1||/||T2|| : 12.0721
|
||
|
||
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 | | 0.682568 |
|
||
| 7 2 | 1 1 | 7 | | 0.682568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003994 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003647 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006197 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003899 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.006703 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008214 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003899 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003691 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005813 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004563 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005813 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003395 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004563 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003691 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004197 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003994 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007637 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.006703 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004250 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008214 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003717 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003647 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006197 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004197 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004308 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003495 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003606 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003888 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003396 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010808 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003600 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003790 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.005347 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005407 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003308 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005592 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005133 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004669 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009032 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003639 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009767 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003629 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005275 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004797 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010754 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003702 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.006338 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003950 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004131 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004865 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009794 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003893 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003665 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003989 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005379 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004308 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003495 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003606 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003888 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003396 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009032 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005407 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003308 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010808 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003600 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005592 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005133 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003790 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004669 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.005347 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004797 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.006338 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003665 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003639 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009767 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004865 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009794 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003893 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003950 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004131 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010754 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003702 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003989 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003629 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005275 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005379 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004655 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006228 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.003351 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.010988 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006377 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003678 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.004506 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.007199 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.005066 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004868 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004951 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007901 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003588 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005786 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.004339 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004444 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005484 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006996 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004208 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006984 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003888 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004387 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003415 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005847 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003970 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003310 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003468 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004655 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006228 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.003351 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007637 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.005066 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004250 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004868 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003717 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004951 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.004506 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.007199 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003588 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005786 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.010988 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006377 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004444 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.004339 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005484 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006996 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004208 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006984 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003888 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004387 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003415 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005847 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003970 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003468 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007901 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003395 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003678 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.199317
|
||
|
||
|
||
Printed all double excitations greater than 0.003302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7938 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1523 % / 1.0539 %
|
||
|
||
||T1||/||T2|| : 9.0501
|
||
|
||
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 | | 0.685542 |
|
||
| 7 2 | 1 1 | 7 | | -0.685542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038877 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2694 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7612 % / 95.9694 %
|
||
|
||
||T1||/||T2|| : 0.1838
|
||
|
||
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 | | 0.130703 |
|
||
| 8 1 | 1 2 | 4 | | -0.119256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.660604 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.660604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.036163
|
||
|
||
|
||
Printed all double excitations greater than 0.196703
|
||
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= 0.876044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456919 12.433392
|
||
2 0.486162 13.229147
|
||
3 0.878569 23.907082
|
||
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= 0.878569
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456914 12.433261
|
||
2 0.486155 13.228958
|
||
3 0.878509 23.905445
|
||
|
||
Converged root to diff. 0.000060 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.411826525067610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1219 % / 0.5578 %
|
||
|
||
||T1||/||T2|| : 12.0887
|
||
|
||
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 | | 0.682570 |
|
||
| 7 2 | 1 1 | 7 | | 0.682570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003988 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003644 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006199 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003896 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.006693 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008210 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003896 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003693 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005805 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004563 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005805 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003395 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004563 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003693 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004198 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003988 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007598 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.006693 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004241 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008210 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003709 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003644 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006199 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004198 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004303 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003491 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003605 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003886 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003397 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010795 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003600 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003789 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.005337 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005399 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003309 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005581 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005126 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004666 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009016 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003618 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009744 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003618 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005268 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004795 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010741 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003699 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.006333 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003947 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004126 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004853 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009779 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003887 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003661 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003988 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005375 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004303 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003491 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003605 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003886 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003397 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009016 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005399 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003309 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010795 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003600 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005581 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005126 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003789 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004666 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.005337 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004795 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.006333 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003661 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003618 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009744 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004853 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009779 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003887 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003947 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004126 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010741 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003699 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003988 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003618 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005268 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005375 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004650 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006220 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.003348 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.010946 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006378 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003661 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.004476 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.007171 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.005032 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004871 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004950 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007879 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003582 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005777 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.004336 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004428 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005477 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006988 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004195 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006971 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003876 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004370 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003413 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005831 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003965 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003308 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003466 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004650 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006220 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.003348 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007598 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.005032 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004241 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004871 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003709 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004950 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.004476 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.007171 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003582 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005777 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.010946 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006378 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004428 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.004336 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005477 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006988 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004195 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006971 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003876 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004370 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003413 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005831 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003965 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003466 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007879 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003395 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003661 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.199319
|
||
|
||
|
||
Printed all double excitations greater than 0.003298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1518 % / 1.0461 %
|
||
|
||
||T1||/||T2|| : 9.0820
|
||
|
||
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 | | 0.685559 |
|
||
| 7 2 | 1 1 | 7 | | -0.685559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038538 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198799
|
||
|
||
|
||
Printed all double excitations greater than 0.021889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7576 % / 95.9260 %
|
||
|
||
||T1||/||T2|| : 0.1852
|
||
|
||
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 | | 0.131983 |
|
||
| 8 1 | 1 2 | 4 | | -0.119777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.660358 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.660358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
|
||
Printed all single excitations greater than 0.036422
|
||
|
||
|
||
Printed all double excitations greater than 0.196656
|
||
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= 0.486155
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.457768 12.456494
|
||
2 0.487532 13.266407
|
||
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= 0.487532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.457766 12.456438
|
||
2 0.487529 13.266329
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.802806854141622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1203 % / 0.5524 %
|
||
|
||
||T1||/||T2|| : 12.1511
|
||
|
||
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 | | 0.682524 |
|
||
| 7 2 | 1 1 | 7 | | 0.682524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003973 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003646 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006210 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003890 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.006655 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008197 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003890 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003701 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005778 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004561 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005778 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003390 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004561 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003701 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004196 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003973 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007449 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.006655 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004203 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008197 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003685 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003646 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006210 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004196 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004295 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003482 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003603 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003877 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003396 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010749 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003598 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003781 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.005276 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005379 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003309 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005537 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005094 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004653 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008955 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003536 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009626 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003584 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005228 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004792 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010691 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003687 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.006319 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003940 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004105 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004811 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009720 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003868 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003651 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003982 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005360 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004295 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003482 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003603 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003877 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003396 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008955 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005379 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003309 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010749 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003598 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005537 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005094 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003781 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004653 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.005276 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004792 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.006319 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003651 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003536 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009626 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004811 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009720 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003868 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003940 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004105 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010691 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003687 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003982 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003584 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005228 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005360 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004633 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006194 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.003344 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.010766 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006386 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003626 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.004358 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.007035 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.004899 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004885 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004948 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007815 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003562 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005734 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.004316 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004357 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005444 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006958 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004140 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006900 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003840 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004334 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003408 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005783 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003949 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003300 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003464 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004633 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006194 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.003344 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007449 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.004899 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004203 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004885 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003685 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004948 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.004358 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.007035 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003562 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005734 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.010766 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006386 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004357 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.004316 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005444 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006958 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004140 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006900 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003840 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004334 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003408 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005783 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003949 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003464 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007815 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003390 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003626 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.003281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1498 % / 1.0201 %
|
||
|
||
||T1||/||T2|| : 9.1913
|
||
|
||
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 | | 0.685612 |
|
||
| 7 2 | 1 1 | 7 | | -0.685612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037416 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.021632
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.457766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.457810 12.457650
|
||
|
||
Converged root to diff. -0.000045 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.832525270886592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1203 % / 0.5524 %
|
||
|
||
||T1||/||T2|| : 12.1511
|
||
|
||
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 | | 0.682524 |
|
||
| 7 2 | 1 1 | 7 | | 0.682524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003973 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003646 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006210 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003890 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.006655 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008197 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003890 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003701 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005778 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004561 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005778 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003390 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004561 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003701 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004196 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003973 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007449 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.006655 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004203 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008197 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003685 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003646 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006210 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004196 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004295 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003482 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003603 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003877 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003396 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010749 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003598 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003781 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.005276 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005379 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003309 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005537 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005094 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004653 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008955 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003536 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009626 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003584 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005228 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004792 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010691 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003687 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.006319 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003940 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004105 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004811 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009720 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003868 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003651 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003982 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005360 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004295 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003482 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003603 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003877 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003396 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008955 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005379 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003309 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010749 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003598 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005537 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005094 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003781 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004653 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.005276 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004792 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.006319 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003651 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003536 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009626 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004811 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009720 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003868 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003940 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004105 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010691 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003687 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003982 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003584 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005228 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005360 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004633 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006194 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.003344 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.010766 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006386 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003626 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.004358 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.007035 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.004899 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004885 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004948 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007815 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003562 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005734 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.004316 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004357 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005444 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006958 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004140 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006900 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003840 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004334 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003408 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005783 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003949 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003300 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003464 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004633 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006194 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.003344 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007449 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.004899 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004203 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004885 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003685 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004948 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.004358 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.007035 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003562 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005734 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.010766 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006386 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004357 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.004316 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005444 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006958 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004140 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006900 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003840 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004334 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003408 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005783 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003949 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003464 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007815 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003390 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003626 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.003281
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9270792055
|
||
Total MP2 energy: -109.2689910505
|
||
Total CC2 energy: -109.2723982565
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6980721 | 18.99551 | 153209.120 | 95.31 |
|
||
| ^1Ag | 2 | 0.7869194 | 21.41317 | 172708.842 | 96.91 |
|
||
| ^1Ag | 3 | 0.8166298 | 22.22163 | 179229.532 | 93.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6430720 | 17.49888 | 141137.980 | 98.80 |
|
||
| ^3Ag | 2 | 0.7368195 | 20.04988 | 161713.182 | 99.02 |
|
||
| ^3Ag | 3 | 0.8076031 | 21.97600 | 177248.401 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5626301 | 15.30994 | 123483.034 | 94.77 |
|
||
| ^1B3u | 2 | 0.7516027 | 20.45215 | 164957.729 | 95.74 |
|
||
| ^1B3u | 3 | 0.7767298 | 21.13589 | 170472.495 | 96.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4630418 | 12.60001 | 101625.920 | 98.86 |
|
||
| ^3B3u | 2 | 0.7270116 | 19.78299 | 159560.596 | 98.83 |
|
||
| ^3B3u | 3 | 0.7678706 | 20.89482 | 168528.122 | 98.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5626301 | 15.30994 | 123483.034 | 94.77 |
|
||
| ^1B2u | 2 | 0.7516027 | 20.45215 | 164957.729 | 95.74 |
|
||
| ^1B2u | 3 | 0.7767298 | 21.13589 | 170472.495 | 96.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4630418 | 12.60001 | 101625.920 | 98.86 |
|
||
| ^3B2u | 2 | 0.7270116 | 19.78299 | 159560.596 | 98.83 |
|
||
| ^3B2u | 3 | 0.7678706 | 20.89482 | 168528.122 | 98.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8457274 | 23.01341 | 185615.706 | 97.25 |
|
||
| ^1B1g | 2 | 0.8498620 | 23.12592 | 186523.152 | 97.41 |
|
||
| ^1B1g | 3 | 1.2133326 | 33.01646 | 266295.716 | 95.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8317880 | 22.63410 | 182556.354 | 99.25 |
|
||
| ^3B1g | 2 | 0.8508781 | 23.15357 | 186746.158 | 99.16 |
|
||
| ^3B1g | 3 | 1.2016750 | 32.69924 | 263737.169 | 98.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5204587 | 14.16240 | 114227.485 | 97.90 |
|
||
| ^1B1u | 2 | 0.6700006 | 18.23164 | 147048.133 | 97.03 |
|
||
| ^1B1u | 3 | 0.7193426 | 19.57431 | 157877.454 | 94.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4265135 | 11.60602 | 93608.892 | 99.53 |
|
||
| ^3B1u | 2 | 0.4671975 | 12.71309 | 102537.996 | 99.51 |
|
||
| ^3B1u | 3 | 0.6755842 | 18.38358 | 148273.583 | 99.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4385471 | 11.93347 | 96249.956 | 95.91 |
|
||
| ^1B2g | 2 | 0.8293837 | 22.56868 | 182028.686 | 95.20 |
|
||
| ^1B2g | 3 | 0.8334489 | 22.67930 | 182920.895 | 96.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3854427 | 10.48843 | 84594.888 | 99.00 |
|
||
| ^3B2g | 2 | 0.8082142 | 21.99263 | 177382.508 | 98.84 |
|
||
| ^3B2g | 3 | 0.8327407 | 22.66003 | 182765.456 | 98.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4385471 | 11.93347 | 96249.956 | 95.91 |
|
||
| ^1B3g | 2 | 0.8293837 | 22.56868 | 182028.686 | 95.20 |
|
||
| ^1B3g | 3 | 0.8334489 | 22.67930 | 182920.895 | 96.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3854427 | 10.48843 | 84594.888 | 99.00 |
|
||
| ^3B3g | 2 | 0.8082142 | 21.99263 | 177382.508 | 98.84 |
|
||
| ^3B3g | 3 | 0.8327407 | 22.66003 | 182765.456 | 98.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5039255 | 13.71251 | 110598.871 | 98.22 |
|
||
| ^1Au | 2 | 0.5204587 | 14.16240 | 114227.477 | 97.90 |
|
||
| ^1Au | 3 | 1.0580026 | 28.78972 | 232204.733 | 96.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4671982 | 12.71311 | 102538.157 | 99.51 |
|
||
| ^3Au | 2 | 0.5032524 | 13.69419 | 110451.134 | 99.35 |
|
||
| ^3Au | 3 | 1.0429776 | 28.38086 | 228907.123 | 98.87 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.5743261373
|
||
2 ^1Ag -108.4854788617
|
||
3 ^1Ag -108.4557684161
|
||
1 ^3Ag -108.6293262969
|
||
2 ^3Ag -108.5355787778
|
||
3 ^3Ag -108.4647951107
|
||
1 ^1B3u -108.7097681509
|
||
2 ^1B3u -108.5207955320
|
||
3 ^1B3u -108.4956684120
|
||
1 ^3B3u -108.8093564922
|
||
2 ^3B3u -108.5453866828
|
||
3 ^3B3u -108.5045276267
|
||
1 ^1B2u -108.7097681509
|
||
2 ^1B2u -108.5207955320
|
||
3 ^1B2u -108.4956684120
|
||
1 ^3B2u -108.8093564922
|
||
2 ^3B2u -108.5453866828
|
||
3 ^3B2u -108.5045276267
|
||
1 ^1B1g -108.4266708626
|
||
2 ^1B1g -108.4225362337
|
||
3 ^1B1g -108.0590656887
|
||
1 ^3B1g -108.4406102960
|
||
2 ^3B1g -108.4215201467
|
||
3 ^3B1g -108.0707232846
|
||
1 ^1B1u -108.7519395363
|
||
2 ^1B1u -108.6023976565
|
||
3 ^1B1u -108.5530556407
|
||
1 ^3B1u -108.8458847568
|
||
2 ^3B1u -108.8052007643
|
||
3 ^3B1u -108.5968140977
|
||
1 ^1B2g -108.8338511830
|
||
2 ^1B2g -108.4430145307
|
||
3 ^1B2g -108.4389493274
|
||
1 ^3B2g -108.8869555822
|
||
2 ^3B2g -108.4641840737
|
||
3 ^3B2g -108.4396575580
|
||
1 ^1B3g -108.8338511830
|
||
2 ^1B3g -108.4430145307
|
||
3 ^1B3g -108.4389493274
|
||
1 ^3B3g -108.8869555822
|
||
2 ^3B3g -108.4641840737
|
||
3 ^3B3g -108.4396575580
|
||
1 ^1Au -108.7684727182
|
||
2 ^1Au -108.7519395721
|
||
3 ^1Au -108.2143956354
|
||
1 ^3Au -108.8052000317
|
||
2 ^3Au -108.7691458578
|
||
3 ^3Au -108.2294206546
|
||
|
||
|
||
Total SCF energy: -108.9270792055
|
||
Total RSTAR energy: -109.2723982565
|
||
Total CCSD energy: -109.2758544249
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6996717 | 19.03903 | 153560.178 | 94.26 |
|
||
| ^1Ag | 2 | 0.7796035 | 21.21409 | 171103.189 | 94.83 |
|
||
| ^1Ag | 3 | 0.8284741 | 22.54393 | 181829.046 | 92.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6430553 | 17.49843 | 141134.328 | 98.68 |
|
||
| ^3Ag | 2 | 0.7343180 | 19.98181 | 161164.175 | 98.72 |
|
||
| ^3Ag | 3 | 0.8036421 | 21.86821 | 176379.060 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5533086 | 15.05629 | 121437.193 | 91.08 |
|
||
| ^1B3u | 2 | 0.7509760 | 20.43510 | 164820.189 | 94.48 |
|
||
| ^1B3u | 3 | 0.7685799 | 20.91412 | 168683.794 | 95.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4590383 | 12.49107 | 100747.263 | 98.52 |
|
||
| ^3B3u | 2 | 0.7252420 | 19.73484 | 159172.218 | 98.69 |
|
||
| ^3B3u | 3 | 0.7586526 | 20.64399 | 166505.000 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5533086 | 15.05629 | 121437.193 | 91.08 |
|
||
| ^1B2u | 2 | 0.7509760 | 20.43510 | 164820.189 | 94.48 |
|
||
| ^1B2u | 3 | 0.7685799 | 20.91412 | 168683.794 | 95.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4590383 | 12.49107 | 100747.263 | 98.52 |
|
||
| ^3B2u | 2 | 0.7252420 | 19.73484 | 159172.218 | 98.69 |
|
||
| ^3B2u | 3 | 0.7586526 | 20.64399 | 166505.000 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8333451 | 22.67647 | 182898.102 | 95.42 |
|
||
| ^1B1g | 2 | 0.8376978 | 22.79492 | 183853.413 | 95.77 |
|
||
| ^1B1g | 3 | 0.9526791 | 25.92372 | 209088.893 | 2.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8208203 | 22.33566 | 180149.234 | 98.86 |
|
||
| ^3B1g | 2 | 0.8382923 | 22.81109 | 183983.899 | 98.68 |
|
||
| ^3B1g | 3 | 0.9293392 | 25.28861 | 203966.378 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5103576 | 13.88754 | 112010.537 | 96.61 |
|
||
| ^1B1u | 2 | 0.6661621 | 18.12719 | 146205.682 | 95.75 |
|
||
| ^1B1u | 3 | 0.7248100 | 19.72308 | 159077.399 | 94.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4155541 | 11.30780 | 91203.573 | 99.42 |
|
||
| ^3B1u | 2 | 0.4591150 | 12.49316 | 100764.102 | 99.39 |
|
||
| ^3B1u | 3 | 0.6742890 | 18.34834 | 147989.329 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4363913 | 11.87481 | 95776.825 | 94.49 |
|
||
| ^1B2g | 2 | 0.8254270 | 22.46101 | 181160.280 | 94.53 |
|
||
| ^1B2g | 3 | 0.8280211 | 22.53160 | 181729.616 | 93.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3832131 | 10.42776 | 84105.545 | 98.82 |
|
||
| ^3B2g | 2 | 0.8041578 | 21.88225 | 176492.228 | 98.59 |
|
||
| ^3B2g | 3 | 0.8245781 | 22.43791 | 180973.967 | 98.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4363913 | 11.87481 | 95776.825 | 94.49 |
|
||
| ^1B3g | 2 | 0.8254270 | 22.46101 | 181160.280 | 94.53 |
|
||
| ^1B3g | 3 | 0.8280211 | 22.53160 | 181729.616 | 93.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3832131 | 10.42776 | 84105.545 | 98.82 |
|
||
| ^3B3g | 2 | 0.8041578 | 21.88225 | 176492.228 | 98.59 |
|
||
| ^3B3g | 3 | 0.8245781 | 22.43791 | 180973.967 | 98.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4971513 | 13.52817 | 109112.091 | 97.62 |
|
||
| ^1Au | 2 | 0.5103577 | 13.88754 | 112010.570 | 96.61 |
|
||
| ^1Au | 3 | 1.0426713 | 28.37253 | 228839.898 | 92.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4591158 | 12.49318 | 100764.261 | 99.39 |
|
||
| ^3Au | 2 | 0.4918914 | 13.38505 | 107957.686 | 99.01 |
|
||
| ^3Au | 3 | 0.9739307 | 26.50200 | 213753.078 | 6.03 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.5761827639
|
||
2 ^1Ag -108.4962509254
|
||
3 ^1Ag -108.4473803250
|
||
1 ^3Ag -108.6327991040
|
||
2 ^3Ag -108.5415364078
|
||
3 ^3Ag -108.4722122908
|
||
1 ^1B3u -108.7225458548
|
||
2 ^1B3u -108.5248783786
|
||
3 ^1B3u -108.5072745005
|
||
1 ^3B3u -108.8168161159
|
||
2 ^3B3u -108.5506124301
|
||
3 ^3B3u -108.5172018168
|
||
1 ^1B2u -108.7225458548
|
||
2 ^1B2u -108.5248783786
|
||
3 ^1B2u -108.5072745005
|
||
1 ^3B2u -108.8168161159
|
||
2 ^3B2u -108.5506124301
|
||
3 ^3B2u -108.5172018168
|
||
1 ^1B1g -108.4425093458
|
||
2 ^1B1g -108.4381566289
|
||
3 ^1B1g -108.3231753236
|
||
1 ^3B1g -108.4550341104
|
||
2 ^3B1g -108.4375620904
|
||
3 ^3B1g -108.3465152194
|
||
1 ^1B1u -108.7654968607
|
||
2 ^1B1u -108.6096923160
|
||
3 ^1B1u -108.5510444563
|
||
1 ^3B1u -108.8603003650
|
||
2 ^3B1u -108.8167393927
|
||
3 ^3B1u -108.6015654201
|
||
1 ^1B2g -108.8394630978
|
||
2 ^1B2g -108.4504274493
|
||
3 ^1B2g -108.4478333625
|
||
1 ^3B2g -108.8926413638
|
||
2 ^3B2g -108.4716966590
|
||
3 ^3B2g -108.4512763517
|
||
1 ^1B3g -108.8394630978
|
||
2 ^1B3g -108.4504274493
|
||
3 ^1B3g -108.4478333625
|
||
1 ^3B3g -108.8926413638
|
||
2 ^3B3g -108.4716966590
|
||
3 ^3B3g -108.4512763517
|
||
1 ^1Au -108.7787031520
|
||
2 ^1Au -108.7654967129
|
||
3 ^1Au -108.2331831225
|
||
1 ^3Au -108.8167386676
|
||
2 ^3Au -108.7839630111
|
||
3 ^3Au -108.3019237299
|
||
|
||
|
||
Total SCF energy: -108.9270792055
|
||
Total RSTAR energy: -109.2758544249
|
||
Total CC3 energy: -109.2903354816
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6963211 | 18.94786 | 152824.808 | 92.57 |
|
||
| ^1Ag | 2 | 0.7761159 | 21.11919 | 170337.747 | 93.58 |
|
||
| ^1Ag | 3 | 0.8235587 | 22.41017 | 180750.241 | 86.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6402667 | 17.42254 | 140522.302 | 98.36 |
|
||
| ^3Ag | 2 | 0.7322627 | 19.92588 | 160713.080 | 98.40 |
|
||
| ^3Ag | 3 | 0.7985758 | 21.73035 | 175267.127 | 98.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5497073 | 14.95830 | 120646.813 | 87.86 |
|
||
| ^1B3u | 2 | 0.7481532 | 20.35828 | 164200.647 | 92.73 |
|
||
| ^1B3u | 3 | 0.7613601 | 20.71766 | 167099.233 | 94.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4585309 | 12.47726 | 100635.907 | 98.11 |
|
||
| ^3B3u | 2 | 0.7222757 | 19.65412 | 158521.198 | 98.36 |
|
||
| ^3B3u | 3 | 0.7533166 | 20.49879 | 165333.873 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5497073 | 14.95830 | 120646.813 | 87.86 |
|
||
| ^1B2u | 2 | 0.7481532 | 20.35828 | 164200.647 | 92.73 |
|
||
| ^1B2u | 3 | 0.7613601 | 20.71766 | 167099.233 | 94.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4585309 | 12.47726 | 100635.907 | 98.11 |
|
||
| ^3B2u | 2 | 0.7222757 | 19.65412 | 158521.198 | 98.36 |
|
||
| ^3B2u | 3 | 0.7533166 | 20.49879 | 165333.873 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8269745 | 22.50312 | 181499.932 | 94.09 |
|
||
| ^1B1g | 2 | 0.8312289 | 22.61889 | 182433.658 | 94.62 |
|
||
| ^1B1g | 3 | 0.8507507 | 23.15010 | 186718.189 | 1.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8149753 | 22.17660 | 178866.393 | 98.51 |
|
||
| ^3B1g | 2 | 0.8250546 | 22.45088 | 181078.562 | 2.74 |
|
||
| ^3B1g | 3 | 0.8320169 | 22.64033 | 182606.606 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5060959 | 13.77157 | 111075.210 | 96.07 |
|
||
| ^1B1u | 2 | 0.6562125 | 17.85645 | 144021.996 | 95.05 |
|
||
| ^1B1u | 3 | 0.7201138 | 19.59529 | 158046.703 | 92.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4154702 | 11.30552 | 91185.170 | 99.36 |
|
||
| ^3B1u | 2 | 0.4578214 | 12.45795 | 100480.187 | 99.33 |
|
||
| ^3B1u | 3 | 0.6710741 | 18.26085 | 147283.737 | 98.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4348669 | 11.83333 | 95442.249 | 93.22 |
|
||
| ^1B2g | 2 | 0.8178663 | 22.25528 | 179500.913 | 93.70 |
|
||
| ^1B2g | 3 | 0.8259315 | 22.47474 | 181271.018 | 91.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3818763 | 10.39138 | 83812.166 | 98.58 |
|
||
| ^3B2g | 2 | 0.8000585 | 21.77070 | 175592.533 | 98.25 |
|
||
| ^3B2g | 3 | 0.8199458 | 22.31186 | 179957.305 | 97.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4348669 | 11.83333 | 95442.249 | 93.22 |
|
||
| ^1B3g | 2 | 0.8178663 | 22.25528 | 179500.913 | 93.70 |
|
||
| ^1B3g | 3 | 0.8259315 | 22.47474 | 181271.018 | 91.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3818763 | 10.39138 | 83812.166 | 98.58 |
|
||
| ^3B3g | 2 | 0.8000585 | 21.77070 | 175592.533 | 98.25 |
|
||
| ^3B3g | 3 | 0.8199458 | 22.31186 | 179957.305 | 97.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4941545 | 13.44663 | 108454.378 | 97.43 |
|
||
| ^1Au | 2 | 0.5060966 | 13.77159 | 111075.356 | 96.07 |
|
||
| ^1Au | 3 | 1.0324695 | 28.09492 | 226600.862 | 88.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4578102 | 12.45765 | 100477.726 | 99.33 |
|
||
| ^3Au | 2 | 0.4875286 | 13.26633 | 107000.165 | 98.83 |
|
||
| ^3Au | 3 | 0.8785090 | 23.90544 | 192810.428 | 3.32 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.5940144137
|
||
2 ^1Ag -108.5142195936
|
||
3 ^1Ag -108.4667767771
|
||
1 ^3Ag -108.6500687588
|
||
2 ^3Ag -108.5580728046
|
||
3 ^3Ag -108.4917596828
|
||
1 ^1B3u -108.7406281483
|
||
2 ^1B3u -108.5421822779
|
||
3 ^1B3u -108.5289753475
|
||
1 ^3B3u -108.8318045465
|
||
2 ^3B3u -108.5680597527
|
||
3 ^3B3u -108.5370189212
|
||
1 ^1B2u -108.7406281483
|
||
2 ^1B2u -108.5421822779
|
||
3 ^1B2u -108.5289753475
|
||
1 ^3B2u -108.8318045465
|
||
2 ^3B2u -108.5680597527
|
||
3 ^3B2u -108.5370189212
|
||
1 ^1B1g -108.4633609353
|
||
2 ^1B1g -108.4591065657
|
||
3 ^1B1g -108.4395848087
|
||
1 ^3B1g -108.4753602230
|
||
2 ^3B1g -108.4652808406
|
||
3 ^3B1g -108.4583185561
|
||
1 ^1B1u -108.7842395799
|
||
2 ^1B1u -108.6341229778
|
||
3 ^1B1u -108.5702217111
|
||
1 ^3B1u -108.8748652734
|
||
2 ^3B1u -108.8325140582
|
||
3 ^3B1u -108.6192613907
|
||
1 ^1B2g -108.8554685956
|
||
2 ^1B2g -108.4724691363
|
||
3 ^1B2g -108.4644039423
|
||
1 ^3B2g -108.9084591506
|
||
2 ^3B2g -108.4902770253
|
||
3 ^3B2g -108.4703896618
|
||
1 ^1B3g -108.8554685956
|
||
2 ^1B3g -108.4724691363
|
||
3 ^1B3g -108.4644039423
|
||
1 ^3B3g -108.9084591506
|
||
2 ^3B3g -108.4902770253
|
||
3 ^3B3g -108.4703896618
|
||
1 ^1Au -108.7961809698
|
||
2 ^1Au -108.7842389158
|
||
3 ^1Au -108.2578659744
|
||
1 ^3Au -108.8325252709
|
||
2 ^3Au -108.8028068541
|
||
3 ^3Au -108.4118265251
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 5581.084 1314.884
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:44:18 2019
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 hour 33 minutes 2 seconds
|
||
Total wall time used in DALTON: 21 minutes 55 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:44:18 2019
|
||
Host name : nazare089.cluster
|